2-[(4-hydroxycyclohexyl)amino]-4-(4-naphthalen-2-yl-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide

C₃₂H₃₃N₅O₂ — CID 155527383

About 2-[(4-hydroxycyclohexyl)amino]-4-(4-naphthalen-2-yl-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide

2-[(4-hydroxycyclohexyl)amino]-4-(4-naphthalen-2-yl-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide (PubChem CID 155527383) has the molecular formula C₃₂H₃₃N₅O₂ and a molecular weight of 519.65 g/mol. Its IUPAC name is 2-[(4-hydroxycyclohexyl)amino]-4-(4-naphthalen-2-yl-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide.

Molecular Properties

• Compound Name: 2-[(4-hydroxycyclohexyl)amino]-4-(4-naphthalen-2-yl-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide
• PubChem CID: 155527383
• Molecular Formula: C₃₂H₃₃N₅O₂
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.26
• IUPAC Name: 2-[(4-hydroxycyclohexyl)amino]-4-(4-naphthalen-2-yl-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide
• SMILES: CC(C)c1nn(-c2ccc(C(N)=O)c(NC3CCC(O)CC3)c2)c2nccc(-c3ccc4ccccc4c3)c12
• InChI: InChI=1S/C32H33N5O2/c1-19(2)30-29-26(22-8-7-20-5-3-4-6-21(20)17-22)15-16-34-32(29)37(36-30)24-11-14-27(31(33)39)28(18-24)35-23-9-12-25(38)13-10-23/h3-8,11,14-19,23,25,35,38H,9-10,12-13H2,1-2H3,(H2,33,39)
• InChIKey: CDCXOJRVVSFJFS-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 106.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxycyclohexyl)amino]-4-(4-naphthalen-2-yl-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide?

The IUPAC name of 2-[(4-hydroxycyclohexyl)amino]-4-(4-naphthalen-2-yl-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide (CID 155527383) is 2-[(4-hydroxycyclohexyl)amino]-4-(4-naphthalen-2-yl-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide.

What is the SMILES notation for 2-[(4-hydroxycyclohexyl)amino]-4-(4-naphthalen-2-yl-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide?

The canonical SMILES for 2-[(4-hydroxycyclohexyl)amino]-4-(4-naphthalen-2-yl-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide is CC(C)c1nn(-c2ccc(C(N)=O)c(NC3CCC(O)CC3)c2)c2nccc(-c3ccc4ccccc4c3)c12.

What is the InChIKey of 2-[(4-hydroxycyclohexyl)amino]-4-(4-naphthalen-2-yl-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide?

The InChIKey is CDCXOJRVVSFJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O2/c1-19(2)30-29-26(22-8-7-20-5-3-4-6-21(20)17-22)15-16-34-32(29)37(36-30)24-11-14-27(31(33)39)28(18-24)35-23-9-12-25(38)13-10-23/h3-8,11,14-19,23,25,35,38H,9-10,12-13H2,1-2H3,(H2,33,39).

What are the key properties of 2-[(4-hydroxycyclohexyl)amino]-4-(4-naphthalen-2-yl-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide?

2-[(4-hydroxycyclohexyl)amino]-4-(4-naphthalen-2-yl-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide has a molecular weight of 519.65 g/mol, XLogP of 6.18, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-hydroxycyclohexyl)amino]-4-(4-naphthalen-2-yl-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide is sourced from PubChem (CID 155527383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155527383 — identifiers, structure, computed properties (public domain)

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