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

C28H31N9O2 — CID 67500939

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

2-[(4-hydroxycyclohexyl)amino]-4-[4-(4-imidazol-1-ylimidazol-1-yl)-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide (PubChem CID 67500939) has the molecular formula C28H31N9O2 and a molecular weight of 525.62 g/mol. Its IUPAC name is 2-[(4-hydroxycyclohexyl)amino]-4-[4-(4-imidazol-1-ylimidazol-1-yl)-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide.

Molecular Properties

• Compound Name: 2-[(4-hydroxycyclohexyl)amino]-4-[4-(4-imidazol-1-ylimidazol-1-yl)-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide
• PubChem CID: 67500939
• Molecular Formula: C28H31N9O2
• Molecular Weight: 525.62 g/mol
• Exact Mass: 525.26
• IUPAC Name: 2-[(4-hydroxycyclohexyl)amino]-4-[4-(4-imidazol-1-ylimidazol-1-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(-n3cnc(-n4ccnc4)c3)c12
• InChI: InChI=1S/C28H31N9O2/c1-17(2)26-25-23(36-14-24(32-16-36)35-12-11-30-15-35)9-10-31-28(25)37(34-26)19-5-8-21(27(29)39)22(13-19)33-18-3-6-20(38)7-4-18/h5,8-18,20,33,38H,3-4,6-7H2,1-2H3,(H2,29,39)
• InChIKey: HYLMTMYNCWOTDQ-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 141.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.62
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[(4-hydroxycyclohexyl)amino]-4-[4-(4-imidazol-1-ylimidazol-1-yl)-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide (CID 67500939) is 2-[(4-hydroxycyclohexyl)amino]-4-[4-(4-imidazol-1-ylimidazol-1-yl)-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide.

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

The canonical SMILES for 2-[(4-hydroxycyclohexyl)amino]-4-[4-(4-imidazol-1-ylimidazol-1-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(-n3cnc(-n4ccnc4)c3)c12.

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

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

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

2-[(4-hydroxycyclohexyl)amino]-4-[4-(4-imidazol-1-ylimidazol-1-yl)-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide has a molecular weight of 525.62 g/mol, XLogP of 3.73, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-hydroxycyclohexyl)amino]-4-[4-(4-imidazol-1-ylimidazol-1-yl)-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide is sourced from PubChem (CID 67500939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).