2-[3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxypyrrolo[3,2-b]pyridin-1-yl]-2-[N-[[2-(5,6-dimethoxy-1-methylpyrrolo[3,2-b]pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]-4-morpholin-4-ylanilino]-N-methoxy-N-methylacetamide

C48H48ClN11O7 — CID 87461973

About 2-[3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxypyrrolo[3,2-b]pyridin-1-yl]-2-[N-[[2-(5,6-dimethoxy-1-methylpyrrolo[3,2-b]pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]-4-morpholin-4-ylanilino]-N-methoxy-N-methylacetamide

2-[3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxypyrrolo[3,2-b]pyridin-1-yl]-2-[N-[[2-(5,6-dimethoxy-1-methylpyrrolo[3,2-b]pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]-4-morpholin-4-ylanilino]-N-methoxy-N-methylacetamide (PubChem CID 87461973) has the molecular formula C48H48ClN11O7 and a molecular weight of 926.43 g/mol. Its IUPAC name is 2-[3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxypyrrolo[3,2-b]pyridin-1-yl]-2-[N-[[2-(5,6-dimethoxy-1-methylpyrrolo[3,2-b]pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]-4-morpholin-4-ylanilino]-N-methoxy-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxypyrrolo[3,2-b]pyridin-1-yl]-2-[N-[[2-(5,6-dimethoxy-1-methylpyrrolo[3,2-b]pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]-4-morpholin-4-ylanilino]-N-methoxy-N-methylacetamide
• PubChem CID: 87461973
• Molecular Formula: C48H48ClN11O7
• Molecular Weight: 926.43 g/mol
• Exact Mass: 925.34
• IUPAC Name: 2-[3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxypyrrolo[3,2-b]pyridin-1-yl]-2-[N-[[2-(5,6-dimethoxy-1-methylpyrrolo[3,2-b]pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]-4-morpholin-4-ylanilino]-N-methoxy-N-methylacetamide
• SMILES: COc1cc2c(nc1OC)c(-c1cc3c(CN(c4ccc(N5CCOCC5)cc4)C(C(=O)N(C)OC)n4cc(-c5cc6c(Cl)ccnc6[nH]5)c5nc(OC)c(OC)cc54)ccnc3[nH]1)cn2C
• InChI: InChI=1S/C48H48ClN11O7/c1-56-25-32(41-37(56)22-39(62-3)45(54-41)64-5)35-20-30-27(12-14-50-43(30)52-35)24-59(29-10-8-28(9-11-29)58-16-18-67-19-17-58)47(48(61)57(2)66-7)60-26-33(36-21-31-34(49)13-15-51-44(31)53-36)42-38(60)23-40(63-4)46(55-42)65-6/h8-15,20-23,25-26,47H,16-19,24H2,1-7H3,(H,50,52)(H,51,53)
• InChIKey: UPAFULFSKLNKLQ-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 175.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	926.43
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxypyrrolo[3,2-b]pyridin-1-yl]-2-[N-[[2-(5,6-dimethoxy-1-methylpyrrolo[3,2-b]pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]-4-morpholin-4-ylanilino]-N-methoxy-N-methylacetamide?

The IUPAC name of 2-[3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxypyrrolo[3,2-b]pyridin-1-yl]-2-[N-[[2-(5,6-dimethoxy-1-methylpyrrolo[3,2-b]pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]-4-morpholin-4-ylanilino]-N-methoxy-N-methylacetamide (CID 87461973) is 2-[3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxypyrrolo[3,2-b]pyridin-1-yl]-2-[N-[[2-(5,6-dimethoxy-1-methylpyrrolo[3,2-b]pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]-4-morpholin-4-ylanilino]-N-methoxy-N-methylacetamide.

What is the SMILES notation for 2-[3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxypyrrolo[3,2-b]pyridin-1-yl]-2-[N-[[2-(5,6-dimethoxy-1-methylpyrrolo[3,2-b]pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]-4-morpholin-4-ylanilino]-N-methoxy-N-methylacetamide?

The canonical SMILES for 2-[3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxypyrrolo[3,2-b]pyridin-1-yl]-2-[N-[[2-(5,6-dimethoxy-1-methylpyrrolo[3,2-b]pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]-4-morpholin-4-ylanilino]-N-methoxy-N-methylacetamide is COc1cc2c(nc1OC)c(-c1cc3c(CN(c4ccc(N5CCOCC5)cc4)C(C(=O)N(C)OC)n4cc(-c5cc6c(Cl)ccnc6[nH]5)c5nc(OC)c(OC)cc54)ccnc3[nH]1)cn2C.

What is the InChIKey of 2-[3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxypyrrolo[3,2-b]pyridin-1-yl]-2-[N-[[2-(5,6-dimethoxy-1-methylpyrrolo[3,2-b]pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]-4-morpholin-4-ylanilino]-N-methoxy-N-methylacetamide?

The InChIKey is UPAFULFSKLNKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48ClN11O7/c1-56-25-32(41-37(56)22-39(62-3)45(54-41)64-5)35-20-30-27(12-14-50-43(30)52-35)24-59(29-10-8-28(9-11-29)58-16-18-67-19-17-58)47(48(61)57(2)66-7)60-26-33(36-21-31-34(49)13-15-51-44(31)53-36)42-38(60)23-40(63-4)46(55-42)65-6/h8-15,20-23,25-26,47H,16-19,24H2,1-7H3,(H,50,52)(H,51,53).

What are the key properties of 2-[3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxypyrrolo[3,2-b]pyridin-1-yl]-2-[N-[[2-(5,6-dimethoxy-1-methylpyrrolo[3,2-b]pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]-4-morpholin-4-ylanilino]-N-methoxy-N-methylacetamide?

2-[3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxypyrrolo[3,2-b]pyridin-1-yl]-2-[N-[[2-(5,6-dimethoxy-1-methylpyrrolo[3,2-b]pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]-4-morpholin-4-ylanilino]-N-methoxy-N-methylacetamide has a molecular weight of 926.43 g/mol, XLogP of 7.76, 14 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxypyrrolo[3,2-b]pyridin-1-yl]-2-[N-[[2-(5,6-dimethoxy-1-methylpyrrolo[3,2-b]pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]-4-morpholin-4-ylanilino]-N-methoxy-N-methylacetamide is sourced from PubChem (CID 87461973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).