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CAS 1353989-88-4 3-[(6-CyclopropylaMino-pyriMidin-4-ylaMino)-Methyl]-piperidine-1-carboxylic acid tert-butyl ester molecular structure lightbox
CAS RN: 1353989-88-4

3-[(6-CyclopropylaMino-pyriMidin-4-ylaMino)-Methyl]-piperidine-1-carboxylic acid tert-butyl ester

  • Product code: SSC-043703
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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: 0.25g
  • 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 1353989-88-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g >95% 0 Out of Stock Hong Kong Inquiry

1353989-88-4 / tert-butyl 3-[[[6-(cyclopropylamino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate

Standard CAS: 1353989-88-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1353989-88-4
Multi CAS
No
Molecular Formula
C18H29N5O2
Molecular Weight
347.500000
Exact Mass
347.232125
SMILES
CC(C)(C)OC(=O)N1CCCC(C1)CNC2=CC(=NC=N2)NC3CC3
InChI
InChI=1S/C18H29N5O2/c1-18(2,3)25-17(24)23-8-4-5-13(11-23)10-19-15-9-16(21-12-20-15)22-14-6-7-14/h9,12-14H,4-8,10-11H2,1-3H3,(H2,19,20,21,22)
InChIKey
QASQIZRAYCXBTM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.72
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
2
Molar refractivity
97.7
TPSA
79.38

LogP / Solubility

WLOGP
3.11
MLOGP
2.75
XLogP3
3
Consensus LogP
2.95
Log S (ESOL)
-3.8
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.65
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.1
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.63

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

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