N-[[1-[(7R)-3-[2-chloro-3-[3-[(1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)amino]-2-methylphenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]pyrrolidin-3-yl]methyl]formamide

C36H37ClN8O4 — CID 177215903

About N-[[1-[(7R)-3-[2-chloro-3-[3-[(1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)amino]-2-methylphenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]pyrrolidin-3-yl]methyl]formamide

N-[[1-[(7R)-3-[2-chloro-3-[3-[(1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)amino]-2-methylphenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]pyrrolidin-3-yl]methyl]formamide (PubChem CID 177215903) has the molecular formula C36H37ClN8O4 and a molecular weight of 681.20 g/mol. Its IUPAC name is N-[[1-[(7R)-3-[2-chloro-3-[3-[(1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)amino]-2-methylphenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]pyrrolidin-3-yl]methyl]formamide.

Molecular Properties

• Compound Name: N-[[1-[(7R)-3-[2-chloro-3-[3-[(1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)amino]-2-methylphenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]pyrrolidin-3-yl]methyl]formamide
• PubChem CID: 177215903
• Molecular Formula: C36H37ClN8O4
• Molecular Weight: 681.20 g/mol
• Exact Mass: 680.26
• IUPAC Name: N-[[1-[(7R)-3-[2-chloro-3-[3-[(1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)amino]-2-methylphenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]pyrrolidin-3-yl]methyl]formamide
• SMILES: COc1nc(-c2cccc(-c3cccc(Nc4ncnc5c4c(=O)n(C)c(=O)n5C)c3C)c2Cl)cc2c1[C@H](N1CCC(CNC=O)C1)CC2
• InChI: InChI=1S/C36H37ClN8O4/c1-20-23(7-6-10-26(20)41-32-30-33(40-18-39-32)43(2)36(48)44(3)35(30)47)24-8-5-9-25(31(24)37)27-15-22-11-12-28(29(22)34(42-27)49-4)45-14-13-21(17-45)16-38-19-46/h5-10,15,18-19,21,28H,11-14,16-17H2,1-4H3,(H,38,46)(H,39,40,41)/t21?,28-/m1/s1
• InChIKey: SEQXFFCRRSANEM-ZSTWXAJCSA-N
• XLogP: 4.53
• TPSA: 136.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.20
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(7R)-3-[2-chloro-3-[3-[(1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)amino]-2-methylphenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]pyrrolidin-3-yl]methyl]formamide?

The IUPAC name of N-[[1-[(7R)-3-[2-chloro-3-[3-[(1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)amino]-2-methylphenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]pyrrolidin-3-yl]methyl]formamide (CID 177215903) is N-[[1-[(7R)-3-[2-chloro-3-[3-[(1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)amino]-2-methylphenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]pyrrolidin-3-yl]methyl]formamide.

What is the SMILES notation for N-[[1-[(7R)-3-[2-chloro-3-[3-[(1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)amino]-2-methylphenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]pyrrolidin-3-yl]methyl]formamide?

The canonical SMILES for N-[[1-[(7R)-3-[2-chloro-3-[3-[(1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)amino]-2-methylphenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]pyrrolidin-3-yl]methyl]formamide is COc1nc(-c2cccc(-c3cccc(Nc4ncnc5c4c(=O)n(C)c(=O)n5C)c3C)c2Cl)cc2c1[C@H](N1CCC(CNC=O)C1)CC2.

What is the InChIKey of N-[[1-[(7R)-3-[2-chloro-3-[3-[(1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)amino]-2-methylphenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]pyrrolidin-3-yl]methyl]formamide?

The InChIKey is SEQXFFCRRSANEM-ZSTWXAJCSA-N. The full InChI is InChI=1S/C36H37ClN8O4/c1-20-23(7-6-10-26(20)41-32-30-33(40-18-39-32)43(2)36(48)44(3)35(30)47)24-8-5-9-25(31(24)37)27-15-22-11-12-28(29(22)34(42-27)49-4)45-14-13-21(17-45)16-38-19-46/h5-10,15,18-19,21,28H,11-14,16-17H2,1-4H3,(H,38,46)(H,39,40,41)/t21?,28-/m1/s1.

What are the key properties of N-[[1-[(7R)-3-[2-chloro-3-[3-[(1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)amino]-2-methylphenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]pyrrolidin-3-yl]methyl]formamide?

N-[[1-[(7R)-3-[2-chloro-3-[3-[(1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)amino]-2-methylphenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]pyrrolidin-3-yl]methyl]formamide has a molecular weight of 681.20 g/mol, XLogP of 4.53, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[(7R)-3-[2-chloro-3-[3-[(1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)amino]-2-methylphenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]pyrrolidin-3-yl]methyl]formamide is sourced from PubChem (CID 177215903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).