6-[[6-bromo-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-methylcyclohex-3-ene-1-carboxamide

C31H41BrN8O2 — CID 123996013

About 6-[[6-bromo-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-methylcyclohex-3-ene-1-carboxamide

6-[[6-bromo-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-methylcyclohex-3-ene-1-carboxamide (PubChem CID 123996013) has the molecular formula C31H41BrN8O2 and a molecular weight of 637.63 g/mol. Its IUPAC name is 6-[[6-bromo-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-methylcyclohex-3-ene-1-carboxamide.

Molecular Properties

• Compound Name: 6-[[6-bromo-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-methylcyclohex-3-ene-1-carboxamide
• PubChem CID: 123996013
• Molecular Formula: C31H41BrN8O2
• Molecular Weight: 637.63 g/mol
• Exact Mass: 636.25
• IUPAC Name: 6-[[6-bromo-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-methylcyclohex-3-ene-1-carboxamide
• SMILES: COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1-c1nc2ncc(Br)c(NC3CC=CC(C)C3C(N)=O)c2[nH]1
• InChI: InChI=1S/C31H41BrN8O2/c1-19-5-4-6-24(26(19)29(33)41)35-27-23(32)18-34-31-28(27)36-30(37-31)22-8-7-21(17-25(22)42-3)39-11-9-20(10-12-39)40-15-13-38(2)14-16-40/h4-5,7-8,17-20,24,26H,6,9-16H2,1-3H3,(H2,33,41)(H2,34,35,36,37)
• InChIKey: SRBGYNDWUCZGJG-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 115.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.63
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[6-bromo-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-methylcyclohex-3-ene-1-carboxamide?

The IUPAC name of 6-[[6-bromo-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-methylcyclohex-3-ene-1-carboxamide (CID 123996013) is 6-[[6-bromo-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-methylcyclohex-3-ene-1-carboxamide.

What is the SMILES notation for 6-[[6-bromo-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-methylcyclohex-3-ene-1-carboxamide?

The canonical SMILES for 6-[[6-bromo-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-methylcyclohex-3-ene-1-carboxamide is COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1-c1nc2ncc(Br)c(NC3CC=CC(C)C3C(N)=O)c2[nH]1.

What is the InChIKey of 6-[[6-bromo-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-methylcyclohex-3-ene-1-carboxamide?

The InChIKey is SRBGYNDWUCZGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41BrN8O2/c1-19-5-4-6-24(26(19)29(33)41)35-27-23(32)18-34-31-28(27)36-30(37-31)22-8-7-21(17-25(22)42-3)39-11-9-20(10-12-39)40-15-13-38(2)14-16-40/h4-5,7-8,17-20,24,26H,6,9-16H2,1-3H3,(H2,33,41)(H2,34,35,36,37).

What are the key properties of 6-[[6-bromo-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-methylcyclohex-3-ene-1-carboxamide?

6-[[6-bromo-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-methylcyclohex-3-ene-1-carboxamide has a molecular weight of 637.63 g/mol, XLogP of 4.09, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[6-bromo-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-methylcyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 123996013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).