1-[4-[[3-[2-chloro-3-[2-chloro-3-[(1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-methylamino]butyl]-1-(2-hydroxyethyl)-3-methylurea

C38H43Cl2N9O5 — CID 177214812

About 1-[4-[[3-[2-chloro-3-[2-chloro-3-[(1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-methylamino]butyl]-1-(2-hydroxyethyl)-3-methylurea

1-[4-[[3-[2-chloro-3-[2-chloro-3-[(1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-methylamino]butyl]-1-(2-hydroxyethyl)-3-methylurea (PubChem CID 177214812) has the molecular formula C38H43Cl2N9O5 and a molecular weight of 776.73 g/mol. Its IUPAC name is 1-[4-[[3-[2-chloro-3-[2-chloro-3-[(1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-methylamino]butyl]-1-(2-hydroxyethyl)-3-methylurea.

Molecular Properties

• Compound Name: 1-[4-[[3-[2-chloro-3-[2-chloro-3-[(1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-methylamino]butyl]-1-(2-hydroxyethyl)-3-methylurea
• PubChem CID: 177214812
• Molecular Formula: C38H43Cl2N9O5
• Molecular Weight: 776.73 g/mol
• Exact Mass: 775.28
• IUPAC Name: 1-[4-[[3-[2-chloro-3-[2-chloro-3-[(1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-methylamino]butyl]-1-(2-hydroxyethyl)-3-methylurea
• SMILES: CNC(=O)N(CCO)CCCCN(C)C1CCc2cc(-c3cccc(-c4cccc(Nc5ncnc6c5c(=O)n(C)c(=O)n6C)c4Cl)c3Cl)nc(OC)c21
• InChI: InChI=1S/C38H43Cl2N9O5/c1-41-37(52)49(18-19-50)17-7-6-16-46(2)28-15-14-22-20-27(45-35(54-5)29(22)28)25-12-8-10-23(31(25)39)24-11-9-13-26(32(24)40)44-33-30-34(43-21-42-33)47(3)38(53)48(4)36(30)51/h8-13,20-21,28,50H,6-7,14-19H2,1-5H3,(H,41,52)(H,42,43,44)
• InChIKey: XMQZEOZKINWCJY-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 159.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	776.73
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-[2-chloro-3-[2-chloro-3-[(1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-methylamino]butyl]-1-(2-hydroxyethyl)-3-methylurea?

The IUPAC name of 1-[4-[[3-[2-chloro-3-[2-chloro-3-[(1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-methylamino]butyl]-1-(2-hydroxyethyl)-3-methylurea (CID 177214812) is 1-[4-[[3-[2-chloro-3-[2-chloro-3-[(1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-methylamino]butyl]-1-(2-hydroxyethyl)-3-methylurea.

What is the SMILES notation for 1-[4-[[3-[2-chloro-3-[2-chloro-3-[(1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-methylamino]butyl]-1-(2-hydroxyethyl)-3-methylurea?

The canonical SMILES for 1-[4-[[3-[2-chloro-3-[2-chloro-3-[(1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-methylamino]butyl]-1-(2-hydroxyethyl)-3-methylurea is CNC(=O)N(CCO)CCCCN(C)C1CCc2cc(-c3cccc(-c4cccc(Nc5ncnc6c5c(=O)n(C)c(=O)n6C)c4Cl)c3Cl)nc(OC)c21.

What is the InChIKey of 1-[4-[[3-[2-chloro-3-[2-chloro-3-[(1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-methylamino]butyl]-1-(2-hydroxyethyl)-3-methylurea?

The InChIKey is XMQZEOZKINWCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43Cl2N9O5/c1-41-37(52)49(18-19-50)17-7-6-16-46(2)28-15-14-22-20-27(45-35(54-5)29(22)28)25-12-8-10-23(31(25)39)24-11-9-13-26(32(24)40)44-33-30-34(43-21-42-33)47(3)38(53)48(4)36(30)51/h8-13,20-21,28,50H,6-7,14-19H2,1-5H3,(H,41,52)(H,42,43,44).

What are the key properties of 1-[4-[[3-[2-chloro-3-[2-chloro-3-[(1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-methylamino]butyl]-1-(2-hydroxyethyl)-3-methylurea?

1-[4-[[3-[2-chloro-3-[2-chloro-3-[(1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-methylamino]butyl]-1-(2-hydroxyethyl)-3-methylurea has a molecular weight of 776.73 g/mol, XLogP of 5.15, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[3-[2-chloro-3-[2-chloro-3-[(1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-methylamino]butyl]-1-(2-hydroxyethyl)-3-methylurea is sourced from PubChem (CID 177214812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).