5-[3-[2-chloro-3-[7-[3-(2-hydroxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione

C38H40ClN9O5 — CID 177216620

About 5-[3-[2-chloro-3-[7-[3-(2-hydroxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-1-methoxy-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-[7-[3-(2-hydroxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 177216620) has the molecular formula C38H40ClN9O5 and a molecular weight of 738.25 g/mol. Its IUPAC name is 5-[3-[2-chloro-3-[7-[3-(2-hydroxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-1-methoxy-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-[7-[3-(2-hydroxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
• PubChem CID: 177216620
• Molecular Formula: C38H40ClN9O5
• Molecular Weight: 738.25 g/mol
• Exact Mass: 737.28
• IUPAC Name: 5-[3-[2-chloro-3-[7-[3-(2-hydroxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-1-methoxy-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(N1CCC3(CN(CCO)C(=O)N3)C1)CC2
• InChI: InChI=1S/C38H40ClN9O5/c1-21-23(7-6-10-26(21)42-32-30-33(41-20-40-32)45(2)37(52)46(3)35(30)50)24-8-5-9-25(31(24)39)27-17-22-11-12-28(29(22)34(43-27)53-4)47-14-13-38(18-47)19-48(15-16-49)36(51)44-38/h5-10,17,20,28,49H,11-16,18-19H2,1-4H3,(H,44,51)(H,40,41,42)
• InChIKey: LDEZJAMBSIUOTI-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 159.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.25
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-chloro-3-[7-[3-(2-hydroxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-1-methoxy-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-[7-[3-(2-hydroxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 177216620) is 5-[3-[2-chloro-3-[7-[3-(2-hydroxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-1-methoxy-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-[7-[3-(2-hydroxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-1-methoxy-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-[7-[3-(2-hydroxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-1-methoxy-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(N1CCC3(CN(CCO)C(=O)N3)C1)CC2.

What is the InChIKey of 5-[3-[2-chloro-3-[7-[3-(2-hydroxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-1-methoxy-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 LDEZJAMBSIUOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40ClN9O5/c1-21-23(7-6-10-26(21)42-32-30-33(41-20-40-32)45(2)37(52)46(3)35(30)50)24-8-5-9-25(31(24)39)27-17-22-11-12-28(29(22)34(43-27)53-4)47-14-13-38(18-47)19-48(15-16-49)36(51)44-38/h5-10,17,20,28,49H,11-16,18-19H2,1-4H3,(H,44,51)(H,40,41,42).

What are the key properties of 5-[3-[2-chloro-3-[7-[3-(2-hydroxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-1-methoxy-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-[7-[3-(2-hydroxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-1-methoxy-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 738.25 g/mol, XLogP of 3.92, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[2-chloro-3-[7-[3-(2-hydroxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-1-methoxy-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 177216620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).