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

C39H39Cl2F2N9O5 — CID 177215586

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

5-[2-chloro-3-[2-chloro-3-[(7R)-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]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 177215586) has the molecular formula C39H39Cl2F2N9O5 and a molecular weight of 822.70 g/mol. Its IUPAC name is 5-[2-chloro-3-[2-chloro-3-[(7R)-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]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[2-chloro-3-[2-chloro-3-[(7R)-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]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
• PubChem CID: 177215586
• Molecular Formula: C39H39Cl2F2N9O5
• Molecular Weight: 822.70 g/mol
• Exact Mass: 821.24
• IUPAC Name: 5-[2-chloro-3-[2-chloro-3-[(7R)-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]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
• SMILES: COCCN1C[C@@]2(CCN([C@@H]3CCc4cc(-c5cccc(-c6cccc(Nc7nc(C(F)F)nc8c7c(=O)n(C)c(=O)n8C)c6Cl)c5Cl)nc(OC)c43)C2)NC1=O
• InChI: InChI=1S/C39H39Cl2F2N9O5/c1-49-34-28(36(53)50(2)38(49)55)32(46-33(47-34)31(42)43)44-24-10-6-8-22(30(24)41)21-7-5-9-23(29(21)40)25-17-20-11-12-26(27(20)35(45-25)57-4)51-14-13-39(18-51)19-52(15-16-56-3)37(54)48-39/h5-10,17,26,31H,11-16,18-19H2,1-4H3,(H,48,54)(H,44,46,47)/t26-,39+/m1/s1
• InChIKey: COHZHEJCDLZUET-DZUVLVPSSA-N
• XLogP: 5.86
• TPSA: 148.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	822.70
LogP ≤ 5	5.86
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-[(7R)-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]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?

The IUPAC name of 5-[2-chloro-3-[2-chloro-3-[(7R)-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]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 177215586) is 5-[2-chloro-3-[2-chloro-3-[(7R)-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]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione.

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

The canonical SMILES for 5-[2-chloro-3-[2-chloro-3-[(7R)-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]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione is COCCN1C[C@@]2(CCN([C@@H]3CCc4cc(-c5cccc(-c6cccc(Nc7nc(C(F)F)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-[(7R)-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]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?

The InChIKey is COHZHEJCDLZUET-DZUVLVPSSA-N. The full InChI is InChI=1S/C39H39Cl2F2N9O5/c1-49-34-28(36(53)50(2)38(49)55)32(46-33(47-34)31(42)43)44-24-10-6-8-22(30(24)41)21-7-5-9-23(29(21)40)25-17-20-11-12-26(27(20)35(45-25)57-4)51-14-13-39(18-51)19-52(15-16-56-3)37(54)48-39/h5-10,17,26,31H,11-16,18-19H2,1-4H3,(H,48,54)(H,44,46,47)/t26-,39+/m1/s1.

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

5-[2-chloro-3-[2-chloro-3-[(7R)-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]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 822.70 g/mol, XLogP of 5.86, 10 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-[(7R)-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]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 177215586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).