1-[4-[[3-[2-chloro-3-[2-methyl-3-[(1,3,7-trimethyl-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

C40H48ClN9O5 — CID 177216361

About 1-[4-[[3-[2-chloro-3-[2-methyl-3-[(1,3,7-trimethyl-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-methyl-3-[(1,3,7-trimethyl-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 177216361) has the molecular formula C40H48ClN9O5 and a molecular weight of 770.34 g/mol. Its IUPAC name is 1-[4-[[3-[2-chloro-3-[2-methyl-3-[(1,3,7-trimethyl-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-methyl-3-[(1,3,7-trimethyl-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: 177216361
• Molecular Formula: C40H48ClN9O5
• Molecular Weight: 770.34 g/mol
• Exact Mass: 769.35
• IUPAC Name: 1-[4-[[3-[2-chloro-3-[2-methyl-3-[(1,3,7-trimethyl-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(Nc5nc(C)nc6c5c(=O)n(C)c(=O)n6C)c4C)c3Cl)nc(OC)c21
• InChI: InChI=1S/C40H48ClN9O5/c1-23-26(12-11-15-29(23)45-35-33-36(44-24(2)43-35)48(5)40(54)49(6)38(33)52)27-13-10-14-28(34(27)41)30-22-25-16-17-31(32(25)37(46-30)55-7)47(4)18-8-9-19-50(20-21-51)39(53)42-3/h10-15,22,31,51H,8-9,16-21H2,1-7H3,(H,42,53)(H,43,44,45)
• InChIKey: OABSHKRIXKDMGH-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 159.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	770.34
LogP ≤ 5	5.11
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-methyl-3-[(1,3,7-trimethyl-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-methyl-3-[(1,3,7-trimethyl-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 177216361) is 1-[4-[[3-[2-chloro-3-[2-methyl-3-[(1,3,7-trimethyl-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-methyl-3-[(1,3,7-trimethyl-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-methyl-3-[(1,3,7-trimethyl-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(Nc5nc(C)nc6c5c(=O)n(C)c(=O)n6C)c4C)c3Cl)nc(OC)c21.

What is the InChIKey of 1-[4-[[3-[2-chloro-3-[2-methyl-3-[(1,3,7-trimethyl-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 OABSHKRIXKDMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48ClN9O5/c1-23-26(12-11-15-29(23)45-35-33-36(44-24(2)43-35)48(5)40(54)49(6)38(33)52)27-13-10-14-28(34(27)41)30-22-25-16-17-31(32(25)37(46-30)55-7)47(4)18-8-9-19-50(20-21-51)39(53)42-3/h10-15,22,31,51H,8-9,16-21H2,1-7H3,(H,42,53)(H,43,44,45).

What are the key properties of 1-[4-[[3-[2-chloro-3-[2-methyl-3-[(1,3,7-trimethyl-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-methyl-3-[(1,3,7-trimethyl-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 770.34 g/mol, XLogP of 5.11, 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-methyl-3-[(1,3,7-trimethyl-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 177216361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).