5-[2-chloro-3-[2-chloro-3-[(7S)-7-[(5S)-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]anilino]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione

C37H37Cl2N9O5 — CID 177216731

About 5-[2-chloro-3-[2-chloro-3-[(7S)-7-[(5S)-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]anilino]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione

5-[2-chloro-3-[2-chloro-3-[(7S)-7-[(5S)-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]anilino]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 177216731) has the molecular formula C37H37Cl2N9O5 and a molecular weight of 758.67 g/mol. Its IUPAC name is 5-[2-chloro-3-[2-chloro-3-[(7S)-7-[(5S)-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]anilino]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[2-chloro-3-[2-chloro-3-[(7S)-7-[(5S)-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]anilino]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
• PubChem CID: 177216731
• Molecular Formula: C37H37Cl2N9O5
• Molecular Weight: 758.67 g/mol
• Exact Mass: 757.23
• IUPAC Name: 5-[2-chloro-3-[2-chloro-3-[(7S)-7-[(5S)-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]anilino]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
• SMILES: COc1nc(-c2cccc(-c3cccc(Nc4ncnc5c4c(=O)n(C)c(=O)n5C)c3Cl)c2Cl)cc2c1[C@@H](N1CC[C@@]3(CN(CCO)C(=O)N3)C1)CC2
• InChI: InChI=1S/C37H37Cl2N9O5/c1-45-32-28(34(50)46(2)36(45)52)31(40-19-41-32)42-24-9-5-7-22(30(24)39)21-6-4-8-23(29(21)38)25-16-20-10-11-26(27(20)33(43-25)53-3)47-13-12-37(17-47)18-48(14-15-49)35(51)44-37/h4-9,16,19,26,49H,10-15,17-18H2,1-3H3,(H,44,51)(H,40,41,42)/t26-,37-/m0/s1
• InChIKey: JTMAOCHNDZNZJP-UGOHAPBYSA-N
• XLogP: 4.26
• 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	758.67
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-3-[2-chloro-3-[(7S)-7-[(5S)-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]anilino]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?

The IUPAC name of 5-[2-chloro-3-[2-chloro-3-[(7S)-7-[(5S)-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]anilino]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 177216731) is 5-[2-chloro-3-[2-chloro-3-[(7S)-7-[(5S)-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]anilino]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione.

What is the SMILES notation for 5-[2-chloro-3-[2-chloro-3-[(7S)-7-[(5S)-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]anilino]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?

The canonical SMILES for 5-[2-chloro-3-[2-chloro-3-[(7S)-7-[(5S)-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]anilino]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione is COc1nc(-c2cccc(-c3cccc(Nc4ncnc5c4c(=O)n(C)c(=O)n5C)c3Cl)c2Cl)cc2c1[C@@H](N1CC[C@@]3(CN(CCO)C(=O)N3)C1)CC2.

What is the InChIKey of 5-[2-chloro-3-[2-chloro-3-[(7S)-7-[(5S)-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]anilino]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?

The InChIKey is JTMAOCHNDZNZJP-UGOHAPBYSA-N. The full InChI is InChI=1S/C37H37Cl2N9O5/c1-45-32-28(34(50)46(2)36(45)52)31(40-19-41-32)42-24-9-5-7-22(30(24)39)21-6-4-8-23(29(21)38)25-16-20-10-11-26(27(20)33(43-25)53-3)47-13-12-37(17-47)18-48(14-15-49)35(51)44-37/h4-9,16,19,26,49H,10-15,17-18H2,1-3H3,(H,44,51)(H,40,41,42)/t26-,37-/m0/s1.

What are the key properties of 5-[2-chloro-3-[2-chloro-3-[(7S)-7-[(5S)-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]anilino]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?

5-[2-chloro-3-[2-chloro-3-[(7S)-7-[(5S)-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]anilino]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 758.67 g/mol, XLogP of 4.26, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-chloro-3-[2-chloro-3-[(7S)-7-[(5S)-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]anilino]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 177216731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).