2-[(4-hydroxycyclohexyl)amino]-4-[3-propan-2-yl-4-[4-(1H-pyrazol-4-yl)imidazol-1-yl]pyrazolo[3,4-b]pyridin-1-yl]benzamide

C28H31N9O2 — CID 67501552

About 2-[(4-hydroxycyclohexyl)amino]-4-[3-propan-2-yl-4-[4-(1H-pyrazol-4-yl)imidazol-1-yl]pyrazolo[3,4-b]pyridin-1-yl]benzamide

2-[(4-hydroxycyclohexyl)amino]-4-[3-propan-2-yl-4-[4-(1H-pyrazol-4-yl)imidazol-1-yl]pyrazolo[3,4-b]pyridin-1-yl]benzamide (PubChem CID 67501552) has the molecular formula C28H31N9O2 and a molecular weight of 525.62 g/mol. Its IUPAC name is 2-[(4-hydroxycyclohexyl)amino]-4-[3-propan-2-yl-4-[4-(1H-pyrazol-4-yl)imidazol-1-yl]pyrazolo[3,4-b]pyridin-1-yl]benzamide.

Molecular Properties

• Compound Name: 2-[(4-hydroxycyclohexyl)amino]-4-[3-propan-2-yl-4-[4-(1H-pyrazol-4-yl)imidazol-1-yl]pyrazolo[3,4-b]pyridin-1-yl]benzamide
• PubChem CID: 67501552
• Molecular Formula: C28H31N9O2
• Molecular Weight: 525.62 g/mol
• Exact Mass: 525.26
• IUPAC Name: 2-[(4-hydroxycyclohexyl)amino]-4-[3-propan-2-yl-4-[4-(1H-pyrazol-4-yl)imidazol-1-yl]pyrazolo[3,4-b]pyridin-1-yl]benzamide
• SMILES: CC(C)c1nn(-c2ccc(C(N)=O)c(NC3CCC(O)CC3)c2)c2nccc(-n3cnc(-c4cn[nH]c4)c3)c12
• InChI: InChI=1S/C28H31N9O2/c1-16(2)26-25-24(36-14-23(31-15-36)17-12-32-33-13-17)9-10-30-28(25)37(35-26)19-5-8-21(27(29)39)22(11-19)34-18-3-6-20(38)7-4-18/h5,8-16,18,20,34,38H,3-4,6-7H2,1-2H3,(H2,29,39)(H,32,33)
• InChIKey: KJPNITRCLNYQEZ-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 152.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.62
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[(4-hydroxycyclohexyl)amino]-4-[3-propan-2-yl-4-[4-(1H-pyrazol-4-yl)imidazol-1-yl]pyrazolo[3,4-b]pyridin-1-yl]benzamide (CID 67501552) is 2-[(4-hydroxycyclohexyl)amino]-4-[3-propan-2-yl-4-[4-(1H-pyrazol-4-yl)imidazol-1-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-[4-(1H-pyrazol-4-yl)imidazol-1-yl]pyrazolo[3,4-b]pyridin-1-yl]benzamide?

The canonical SMILES for 2-[(4-hydroxycyclohexyl)amino]-4-[3-propan-2-yl-4-[4-(1H-pyrazol-4-yl)imidazol-1-yl]pyrazolo[3,4-b]pyridin-1-yl]benzamide is CC(C)c1nn(-c2ccc(C(N)=O)c(NC3CCC(O)CC3)c2)c2nccc(-n3cnc(-c4cn[nH]c4)c3)c12.

What is the InChIKey of 2-[(4-hydroxycyclohexyl)amino]-4-[3-propan-2-yl-4-[4-(1H-pyrazol-4-yl)imidazol-1-yl]pyrazolo[3,4-b]pyridin-1-yl]benzamide?

The InChIKey is KJPNITRCLNYQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N9O2/c1-16(2)26-25-24(36-14-23(31-15-36)17-12-32-33-13-17)9-10-30-28(25)37(35-26)19-5-8-21(27(29)39)22(11-19)34-18-3-6-20(38)7-4-18/h5,8-16,18,20,34,38H,3-4,6-7H2,1-2H3,(H2,29,39)(H,32,33).

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

2-[(4-hydroxycyclohexyl)amino]-4-[3-propan-2-yl-4-[4-(1H-pyrazol-4-yl)imidazol-1-yl]pyrazolo[3,4-b]pyridin-1-yl]benzamide has a molecular weight of 525.62 g/mol, XLogP of 3.93, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-hydroxycyclohexyl)amino]-4-[3-propan-2-yl-4-[4-(1H-pyrazol-4-yl)imidazol-1-yl]pyrazolo[3,4-b]pyridin-1-yl]benzamide is sourced from PubChem (CID 67501552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).