5-[2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-[(5S)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-1,3,7-trimethylpyrimido[4,5-d]pyrimidine-2,4-dione

C37H37Cl2N9O4 — CID 177216492

About 5-[2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-[(5S)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-1,3,7-trimethylpyrimido[4,5-d]pyrimidine-2,4-dione

5-[2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-[(5S)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-1,3,7-trimethylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 177216492) has the molecular formula C37H37Cl2N9O4 and a molecular weight of 742.67 g/mol. Its IUPAC name is 5-[2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-[(5S)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-1,3,7-trimethylpyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-[(5S)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-1,3,7-trimethylpyrimido[4,5-d]pyrimidine-2,4-dione
• PubChem CID: 177216492
• Molecular Formula: C37H37Cl2N9O4
• Molecular Weight: 742.67 g/mol
• Exact Mass: 741.23
• IUPAC Name: 5-[2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-[(5S)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-1,3,7-trimethylpyrimido[4,5-d]pyrimidine-2,4-dione
• SMILES: COc1nc(-c2cccc(-c3cccc(Nc4nc(C)nc5c4c(=O)n(C)c(=O)n5C)c3Cl)c2Cl)cc2c1[C@@H](N1CC[C@@]3(CCNC(=O)N3)C1)CC2
• InChI: InChI=1S/C37H37Cl2N9O4/c1-19-41-31(28-32(42-19)46(2)36(51)47(3)34(28)49)43-24-10-6-8-22(30(24)39)21-7-5-9-23(29(21)38)25-17-20-11-12-26(27(20)33(44-25)52-4)48-16-14-37(18-48)13-15-40-35(50)45-37/h5-10,17,26H,11-16,18H2,1-4H3,(H2,40,45,50)(H,41,42,43)/t26-,37-/m0/s1
• InChIKey: KFQIRWWDUHPLAX-UGOHAPBYSA-N
• XLogP: 5.26
• TPSA: 148.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	742.67
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-[(5S)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-1,3,7-trimethylpyrimido[4,5-d]pyrimidine-2,4-dione?

The IUPAC name of 5-[2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-[(5S)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-1,3,7-trimethylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 177216492) is 5-[2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-[(5S)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-1,3,7-trimethylpyrimido[4,5-d]pyrimidine-2,4-dione.

What is the SMILES notation for 5-[2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-[(5S)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-1,3,7-trimethylpyrimido[4,5-d]pyrimidine-2,4-dione?

The canonical SMILES for 5-[2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-[(5S)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-1,3,7-trimethylpyrimido[4,5-d]pyrimidine-2,4-dione is COc1nc(-c2cccc(-c3cccc(Nc4nc(C)nc5c4c(=O)n(C)c(=O)n5C)c3Cl)c2Cl)cc2c1[C@@H](N1CC[C@@]3(CCNC(=O)N3)C1)CC2.

What is the InChIKey of 5-[2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-[(5S)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-1,3,7-trimethylpyrimido[4,5-d]pyrimidine-2,4-dione?

The InChIKey is KFQIRWWDUHPLAX-UGOHAPBYSA-N. The full InChI is InChI=1S/C37H37Cl2N9O4/c1-19-41-31(28-32(42-19)46(2)36(51)47(3)34(28)49)43-24-10-6-8-22(30(24)39)21-7-5-9-23(29(21)38)25-17-20-11-12-26(27(20)33(44-25)52-4)48-16-14-37(18-48)13-15-40-35(50)45-37/h5-10,17,26H,11-16,18H2,1-4H3,(H2,40,45,50)(H,41,42,43)/t26-,37-/m0/s1.

What are the key properties of 5-[2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-[(5S)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-1,3,7-trimethylpyrimido[4,5-d]pyrimidine-2,4-dione?

5-[2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-[(5S)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-1,3,7-trimethylpyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 742.67 g/mol, XLogP of 5.26, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-[(5S)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-1,3,7-trimethylpyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 177216492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).