![CAS 1005206-16-5 4-Cyano-7H-Pyrrolo[2,3-d]pyrimidine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1005206-16-5.gif)
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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
1005206-16-5 / 7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile
7H-Pyrrolo[2,3-d]pyrimidine-4-carbonitrile | 4-Cyano-7H-Pyrrolo[2,3-d]pyrimidine | MFCD17015948
Basic Information
CAS
1005206-16-5
Multi CAS
Yes
Molecular Formula
C7H4N4
Molecular Weight
144.130000
Exact Mass
144.043596
SMILES
C1=CNC2=NC=NC(=C21)C#N
InChI
InChI=1S/C7H4N4/c8-3-6-5-1-2-9-7(5)11-4-10-6/h1-2,4H,(H,9,10,11)
InChIKey
NEVJGNPIKVWRGX-UHFFFAOYSA-N
Synonyms
7H-Pyrrolo[2,3-d]pyrimidine-4-carbonitrile
4-Cyano-7H-Pyrrolo[2,3-d]pyrimidine
MFCD17015948
SCHEMBL3492520
SCHEMBL15109735
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
9
H-bond acceptors
3
H-bond donors
1
Molar refractivity
38.6
TPSA
65.36
LogP / Solubility
WLOGP
0.83
MLOGP
0.72
XLogP3
0.7
Consensus LogP
0.75
Log S (ESOL)
-1.86
Class (ESOL)
Soluble
Log S (Ali)
-1.34
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.29
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)
-3.01
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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