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CAS 1147014-44-5 7H-Pyrrolo[2,3-d]pyriMidine, 4-ethynyl- molecular structure lightbox
CAS RN: 1147014-44-5

7H-Pyrrolo[2,3-d]pyriMidine, 4-ethynyl-

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250625 100mg / 250mg / 500mg Out of stock 1 business days Inquiry
  • Product code: SSC-014415
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1147014-44-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1147014-44-5 / 4-ethynyl-7H-pyrrolo[2,3-d]pyrimidine

4-ethynyl-7H-pyrrolo[2,3-d]pyrimidine | 7H-Pyrrolo[2,3-d]pyriMidine, 4-ethynyl- | MFCD16877439

Standard CAS: 1147014-44-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1147014-44-5
Multi CAS
No
Molecular Formula
C8H5N3
Molecular Weight
143.150000
Exact Mass
143.048347
SMILES
C#CC1=C2C=CNC2=NC=N1
InChI
InChI=1S/C8H5N3/c1-2-7-6-3-4-9-8(6)11-5-10-7/h1,3-5H,(H,9,10,11)
InChIKey
KHDQHVJZVIPHLS-UHFFFAOYSA-N
Synonyms
4-ethynyl-7H-pyrrolo[2,3-d]pyrimidine 7H-Pyrrolo[2,3-d]pyriMidine, 4-ethynyl- MFCD16877439 SCHEMBL1327652 DTXSID80702196

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
41.82
TPSA
41.57

LogP / Solubility

WLOGP
0.94
MLOGP
0.82
XLogP3
0.9
Consensus LogP
0.89
Log S (ESOL)
-1.92
Class (ESOL)
Soluble
Log S (Ali)
-1.41
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.37
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.93

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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