5-[3-[2-chloro-3-[1-methoxy-7-[(5-oxopyrrolidin-2-yl)methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione

C35H35ClN8O4 — CID 177215400

About 5-[3-[2-chloro-3-[1-methoxy-7-[(5-oxopyrrolidin-2-yl)methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione

5-[3-[2-chloro-3-[1-methoxy-7-[(5-oxopyrrolidin-2-yl)methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 177215400) has the molecular formula C35H35ClN8O4 and a molecular weight of 667.17 g/mol. Its IUPAC name is 5-[3-[2-chloro-3-[1-methoxy-7-[(5-oxopyrrolidin-2-yl)methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[3-[2-chloro-3-[1-methoxy-7-[(5-oxopyrrolidin-2-yl)methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
• PubChem CID: 177215400
• Molecular Formula: C35H35ClN8O4
• Molecular Weight: 667.17 g/mol
• Exact Mass: 666.25
• IUPAC Name: 5-[3-[2-chloro-3-[1-methoxy-7-[(5-oxopyrrolidin-2-yl)methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
• SMILES: COc1nc(-c2cccc(-c3cccc(Nc4ncnc5c4c(=O)n(C)c(=O)n5C)c3C)c2Cl)cc2c1C(NCC1CCC(=O)N1)CC2
• InChI: InChI=1S/C35H35ClN8O4/c1-18-21(7-6-10-24(18)41-31-29-32(39-17-38-31)43(2)35(47)44(3)34(29)46)22-8-5-9-23(30(22)36)26-15-19-11-13-25(28(19)33(42-26)48-4)37-16-20-12-14-27(45)40-20/h5-10,15,17,20,25,37H,11-14,16H2,1-4H3,(H,40,45)(H,38,39,41)
• InChIKey: LSRPAPWIKUVWSZ-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 145.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.17
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-chloro-3-[1-methoxy-7-[(5-oxopyrrolidin-2-yl)methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?

The IUPAC name of 5-[3-[2-chloro-3-[1-methoxy-7-[(5-oxopyrrolidin-2-yl)methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 177215400) is 5-[3-[2-chloro-3-[1-methoxy-7-[(5-oxopyrrolidin-2-yl)methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione.

What is the SMILES notation for 5-[3-[2-chloro-3-[1-methoxy-7-[(5-oxopyrrolidin-2-yl)methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?

The canonical SMILES for 5-[3-[2-chloro-3-[1-methoxy-7-[(5-oxopyrrolidin-2-yl)methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione is COc1nc(-c2cccc(-c3cccc(Nc4ncnc5c4c(=O)n(C)c(=O)n5C)c3C)c2Cl)cc2c1C(NCC1CCC(=O)N1)CC2.

What is the InChIKey of 5-[3-[2-chloro-3-[1-methoxy-7-[(5-oxopyrrolidin-2-yl)methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?

The InChIKey is LSRPAPWIKUVWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35ClN8O4/c1-18-21(7-6-10-24(18)41-31-29-32(39-17-38-31)43(2)35(47)44(3)34(29)46)22-8-5-9-23(30(22)36)26-15-19-11-13-25(28(19)33(42-26)48-4)37-16-20-12-14-27(45)40-20/h5-10,15,17,20,25,37H,11-14,16H2,1-4H3,(H,40,45)(H,38,39,41).

What are the key properties of 5-[3-[2-chloro-3-[1-methoxy-7-[(5-oxopyrrolidin-2-yl)methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?

5-[3-[2-chloro-3-[1-methoxy-7-[(5-oxopyrrolidin-2-yl)methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 667.17 g/mol, XLogP of 4.33, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[2-chloro-3-[1-methoxy-7-[(5-oxopyrrolidin-2-yl)methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 177215400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).