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

C39H41Cl2N9O5 — CID 177215466

About 5-[2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-[(5S)-3-(2-methoxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-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)-3-(2-methoxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-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 177215466) has the molecular formula C39H41Cl2N9O5 and a molecular weight of 786.72 g/mol. Its IUPAC name is 5-[2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-[(5S)-3-(2-methoxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-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)-3-(2-methoxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-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: 177215466
• Molecular Formula: C39H41Cl2N9O5
• Molecular Weight: 786.72 g/mol
• Exact Mass: 785.26
• IUPAC Name: 5-[2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-[(5S)-3-(2-methoxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-1,3,7-trimethylpyrimido[4,5-d]pyrimidine-2,4-dione
• SMILES: COCCN1C[C@@]2(CCN([C@H]3CCc4cc(-c5cccc(-c6cccc(Nc7nc(C)nc8c7c(=O)n(C)c(=O)n8C)c6Cl)c5Cl)nc(OC)c43)C2)NC1=O
• InChI: InChI=1S/C39H41Cl2N9O5/c1-21-42-33(30-34(43-21)47(2)38(53)48(3)36(30)51)44-26-11-7-9-24(32(26)41)23-8-6-10-25(31(23)40)27-18-22-12-13-28(29(22)35(45-27)55-5)49-15-14-39(19-49)20-50(16-17-54-4)37(52)46-39/h6-11,18,28H,12-17,19-20H2,1-5H3,(H,46,52)(H,42,43,44)/t28-,39-/m0/s1
• InChIKey: QTVVLPYIXKVRAV-IMSFFZSHSA-N
• XLogP: 5.23
• TPSA: 148.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	786.72
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-[(5S)-3-(2-methoxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-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)-3-(2-methoxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-1,3,7-trimethylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 177215466) is 5-[2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-[(5S)-3-(2-methoxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-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)-3-(2-methoxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-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)-3-(2-methoxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-1,3,7-trimethylpyrimido[4,5-d]pyrimidine-2,4-dione is COCCN1C[C@@]2(CCN([C@H]3CCc4cc(-c5cccc(-c6cccc(Nc7nc(C)nc8c7c(=O)n(C)c(=O)n8C)c6Cl)c5Cl)nc(OC)c43)C2)NC1=O.

What is the InChIKey of 5-[2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-[(5S)-3-(2-methoxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-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 QTVVLPYIXKVRAV-IMSFFZSHSA-N. The full InChI is InChI=1S/C39H41Cl2N9O5/c1-21-42-33(30-34(43-21)47(2)38(53)48(3)36(30)51)44-26-11-7-9-24(32(26)41)23-8-6-10-25(31(23)40)27-18-22-12-13-28(29(22)35(45-27)55-5)49-15-14-39(19-49)20-50(16-17-54-4)37(52)46-39/h6-11,18,28H,12-17,19-20H2,1-5H3,(H,46,52)(H,42,43,44)/t28-,39-/m0/s1.

What are the key properties of 5-[2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-[(5S)-3-(2-methoxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-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)-3-(2-methoxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-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 786.72 g/mol, XLogP of 5.23, 9 rotatable bonds, 2 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)-1-methoxy-7-[(5S)-3-(2-methoxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-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 177215466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).