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

C37H37N7O3 — CID 155524691

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

2-[(4-hydroxycyclohexyl)amino]-4-[4-[4-(4-phenoxyphenyl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide (PubChem CID 155524691) has the molecular formula C37H37N7O3 and a molecular weight of 627.75 g/mol. Its IUPAC name is 2-[(4-hydroxycyclohexyl)amino]-4-[4-[4-(4-phenoxyphenyl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide.

Molecular Properties

• Compound Name: 2-[(4-hydroxycyclohexyl)amino]-4-[4-[4-(4-phenoxyphenyl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide
• PubChem CID: 155524691
• Molecular Formula: C37H37N7O3
• Molecular Weight: 627.75 g/mol
• Exact Mass: 627.30
• IUPAC Name: 2-[(4-hydroxycyclohexyl)amino]-4-[4-[4-(4-phenoxyphenyl)imidazol-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(-c4ccc(Oc5ccccc5)cc4)c3)c12
• InChI: InChI=1S/C37H37N7O3/c1-23(2)35-34-33(43-21-32(40-22-43)24-8-15-29(16-9-24)47-28-6-4-3-5-7-28)18-19-39-37(34)44(42-35)26-12-17-30(36(38)46)31(20-26)41-25-10-13-27(45)14-11-25/h3-9,12,15-23,25,27,41,45H,10-11,13-14H2,1-2H3,(H2,38,46)
• InChIKey: XYRHRMCMIYXSSI-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 133.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.75
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[(4-hydroxycyclohexyl)amino]-4-[4-[4-(4-phenoxyphenyl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide (CID 155524691) is 2-[(4-hydroxycyclohexyl)amino]-4-[4-[4-(4-phenoxyphenyl)imidazol-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-(4-phenoxyphenyl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide?

The canonical SMILES for 2-[(4-hydroxycyclohexyl)amino]-4-[4-[4-(4-phenoxyphenyl)imidazol-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(-c4ccc(Oc5ccccc5)cc4)c3)c12.

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

The InChIKey is XYRHRMCMIYXSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N7O3/c1-23(2)35-34-33(43-21-32(40-22-43)24-8-15-29(16-9-24)47-28-6-4-3-5-7-28)18-19-39-37(34)44(42-35)26-12-17-30(36(38)46)31(20-26)41-25-10-13-27(45)14-11-25/h3-9,12,15-23,25,27,41,45H,10-11,13-14H2,1-2H3,(H2,38,46).

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

2-[(4-hydroxycyclohexyl)amino]-4-[4-[4-(4-phenoxyphenyl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide has a molecular weight of 627.75 g/mol, XLogP of 7.00, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-hydroxycyclohexyl)amino]-4-[4-[4-(4-phenoxyphenyl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide is sourced from PubChem (CID 155524691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).