2-[(4-hydroxycyclohexyl)amino]-4-[3-propan-2-yl-4-(5,6,7,8-tetrahydroquinolin-3-yl)pyrazolo[3,4-b]pyridin-1-yl]benzamide

C31H36N6O2 — CID 67500276

About 2-[(4-hydroxycyclohexyl)amino]-4-[3-propan-2-yl-4-(5,6,7,8-tetrahydroquinolin-3-yl)pyrazolo[3,4-b]pyridin-1-yl]benzamide

2-[(4-hydroxycyclohexyl)amino]-4-[3-propan-2-yl-4-(5,6,7,8-tetrahydroquinolin-3-yl)pyrazolo[3,4-b]pyridin-1-yl]benzamide (PubChem CID 67500276) has the molecular formula C31H36N6O2 and a molecular weight of 524.67 g/mol. Its IUPAC name is 2-[(4-hydroxycyclohexyl)amino]-4-[3-propan-2-yl-4-(5,6,7,8-tetrahydroquinolin-3-yl)pyrazolo[3,4-b]pyridin-1-yl]benzamide.

Molecular Properties

• Compound Name: 2-[(4-hydroxycyclohexyl)amino]-4-[3-propan-2-yl-4-(5,6,7,8-tetrahydroquinolin-3-yl)pyrazolo[3,4-b]pyridin-1-yl]benzamide
• PubChem CID: 67500276
• Molecular Formula: C31H36N6O2
• Molecular Weight: 524.67 g/mol
• Exact Mass: 524.29
• IUPAC Name: 2-[(4-hydroxycyclohexyl)amino]-4-[3-propan-2-yl-4-(5,6,7,8-tetrahydroquinolin-3-yl)pyrazolo[3,4-b]pyridin-1-yl]benzamide
• SMILES: CC(C)c1nn(-c2ccc(C(N)=O)c(NC3CCC(O)CC3)c2)c2nccc(-c3cnc4c(c3)CCCC4)c12
• InChI: InChI=1S/C31H36N6O2/c1-18(2)29-28-24(20-15-19-5-3-4-6-26(19)34-17-20)13-14-33-31(28)37(36-29)22-9-12-25(30(32)39)27(16-22)35-21-7-10-23(38)11-8-21/h9,12-18,21,23,35,38H,3-8,10-11H2,1-2H3,(H2,32,39)
• InChIKey: RDTRCOIEFYHQNQ-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 118.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.67
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxycyclohexyl)amino]-4-[3-propan-2-yl-4-(5,6,7,8-tetrahydroquinolin-3-yl)pyrazolo[3,4-b]pyridin-1-yl]benzamide?

The IUPAC name of 2-[(4-hydroxycyclohexyl)amino]-4-[3-propan-2-yl-4-(5,6,7,8-tetrahydroquinolin-3-yl)pyrazolo[3,4-b]pyridin-1-yl]benzamide (CID 67500276) is 2-[(4-hydroxycyclohexyl)amino]-4-[3-propan-2-yl-4-(5,6,7,8-tetrahydroquinolin-3-yl)pyrazolo[3,4-b]pyridin-1-yl]benzamide.

What is the SMILES notation for 2-[(4-hydroxycyclohexyl)amino]-4-[3-propan-2-yl-4-(5,6,7,8-tetrahydroquinolin-3-yl)pyrazolo[3,4-b]pyridin-1-yl]benzamide?

The canonical SMILES for 2-[(4-hydroxycyclohexyl)amino]-4-[3-propan-2-yl-4-(5,6,7,8-tetrahydroquinolin-3-yl)pyrazolo[3,4-b]pyridin-1-yl]benzamide is CC(C)c1nn(-c2ccc(C(N)=O)c(NC3CCC(O)CC3)c2)c2nccc(-c3cnc4c(c3)CCCC4)c12.

What is the InChIKey of 2-[(4-hydroxycyclohexyl)amino]-4-[3-propan-2-yl-4-(5,6,7,8-tetrahydroquinolin-3-yl)pyrazolo[3,4-b]pyridin-1-yl]benzamide?

The InChIKey is RDTRCOIEFYHQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O2/c1-18(2)29-28-24(20-15-19-5-3-4-6-26(19)34-17-20)13-14-33-31(28)37(36-29)22-9-12-25(30(32)39)27(16-22)35-21-7-10-23(38)11-8-21/h9,12-18,21,23,35,38H,3-8,10-11H2,1-2H3,(H2,32,39).

What are the key properties of 2-[(4-hydroxycyclohexyl)amino]-4-[3-propan-2-yl-4-(5,6,7,8-tetrahydroquinolin-3-yl)pyrazolo[3,4-b]pyridin-1-yl]benzamide?

2-[(4-hydroxycyclohexyl)amino]-4-[3-propan-2-yl-4-(5,6,7,8-tetrahydroquinolin-3-yl)pyrazolo[3,4-b]pyridin-1-yl]benzamide has a molecular weight of 524.67 g/mol, XLogP of 5.30, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-hydroxycyclohexyl)amino]-4-[3-propan-2-yl-4-(5,6,7,8-tetrahydroquinolin-3-yl)pyrazolo[3,4-b]pyridin-1-yl]benzamide is sourced from PubChem (CID 67500276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).