5-[3-[2-chloro-3-[1-methoxy-7-(oxan-4-ylamino)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione

C37H36ClF3N6O4 — CID 177215928

IUPAC5-[3-[2-chloro-3-[1-methoxy-7-(oxan-4-ylamino)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione
SMILESCOc1nc(-c2cccc(-c3cccc(Nc4nc(C(F)(F)F)cc5c4c(=O)n(C)c(=O)n5C)c3C)c2Cl)cc2c1C(NC1CCOCC1)CC2
InChIInChI=1S/C37H36ClF3N6O4/c1-19-22(7-6-10-25(19)43-33-31-28(18-29(45-33)37(39,40)41)46(2)36(49)47(3)35(31)48)23-8-5-9-24(32(23)38)27-17-20-11-12-26(30(20)34(44-27)50-4)42-21-13-15-51-16-14-21/h5-10,17-18,21,26,42H,11-16H2,1-4H3,(H,43,45)
InChIKeyKMGJVKJVASYSFJ-UHFFFAOYSA-N
MW721.18 g/mol
LogP6.85
Rot. Bonds7

About 5-[3-[2-chloro-3-[1-methoxy-7-(oxan-4-ylamino)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione

5-[3-[2-chloro-3-[1-methoxy-7-(oxan-4-ylamino)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione (PubChem CID 177215928) has the molecular formula C37H36ClF3N6O4 and a molecular weight of 721.18 g/mol. Its IUPAC name is 5-[3-[2-chloro-3-[1-methoxy-7-(oxan-4-ylamino)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[3-[2-chloro-3-[1-methoxy-7-(oxan-4-ylamino)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione
PubChem CID177215928
Molecular FormulaC37H36ClF3N6O4
Molecular Weight721.18 g/mol
Exact Mass720.24
IUPAC Name5-[3-[2-chloro-3-[1-methoxy-7-(oxan-4-ylamino)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione
SMILESCOc1nc(-c2cccc(-c3cccc(Nc4nc(C(F)(F)F)cc5c4c(=O)n(C)c(=O)n5C)c3C)c2Cl)cc2c1C(NC1CCOCC1)CC2
InChIInChI=1S/C37H36ClF3N6O4/c1-19-22(7-6-10-25(19)43-33-31-28(18-29(45-33)37(39,40)41)46(2)36(49)47(3)35(31)48)23-8-5-9-24(32(23)38)27-17-20-11-12-26(30(20)34(44-27)50-4)42-21-13-15-51-16-14-21/h5-10,17-18,21,26,42H,11-16H2,1-4H3,(H,43,45)
InChIKeyKMGJVKJVASYSFJ-UHFFFAOYSA-N
XLogP6.85
TPSA112.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.18
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-[3-[2-chloro-3-[1-methoxy-7-(oxan-4-ylamino)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

5-[3-[2-chloro-3-[1-methoxy-7-[[(2R)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione
CID 177216462
N-[(7S)-3-[2-chloro-3-[2-chloro-3-[[1,3-dimethyl-2,4-dioxo-7-(trifluoromethyl)pyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]oxane-4-carbonitrilium
CID 177216139
5-[3-[2-chloro-3-[7-[(3-hydroxyoxan-4-yl)amino]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3,7-trimethylpyrido[4,3-d]pyrimidine-2,4-dione
CID 177214986
5-[3-[2-chloro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]pyrazin-2-yl]phenyl]-2-methylanilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione
CID 177216194
5-[3-[2-chloro-3-[7-[(3-hydroxyoxan-4-yl)amino]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione
CID 177214702
5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione;methanamine
CID 177215043
5-[3-[2-chloro-3-[7-[(3-hydroxyoxan-4-yl)amino]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 177215392
CID 177216315
CID 177216315
5-[3-[2-chloro-3-[1-methoxy-7-[(5-oxopyrrolidin-2-yl)methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3,7-trimethylpyrido[4,3-d]pyrimidine-2,4-dione
CID 177215516
5-[2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-[[(4S)-3,4,5,6-tetrahydro-2H-pyran-5-id-4-yl]amino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-3-methyl-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-4-one;molybdenum
CID 177216179
5-[3-[2-chloro-3-[(7S)-1-methoxy-7-[[(4R)-3,4,5,6-tetrahydro-2H-pyran-5-id-4-yl]amino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-3,7-dimethylpyrido[3,4-d]pyridazin-4-one;molybdenum
CID 177215860
5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-1,3-dimethyl-7-(trifluoromethyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 177214712

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-chloro-3-[1-methoxy-7-(oxan-4-ylamino)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione?
The IUPAC name of 5-[3-[2-chloro-3-[1-methoxy-7-(oxan-4-ylamino)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione (CID 177215928) is 5-[3-[2-chloro-3-[1-methoxy-7-(oxan-4-ylamino)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-[3-[2-chloro-3-[1-methoxy-7-(oxan-4-ylamino)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-[3-[2-chloro-3-[1-methoxy-7-(oxan-4-ylamino)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione is COc1nc(-c2cccc(-c3cccc(Nc4nc(C(F)(F)F)cc5c4c(=O)n(C)c(=O)n5C)c3C)c2Cl)cc2c1C(NC1CCOCC1)CC2.
What is the InChIKey of 5-[3-[2-chloro-3-[1-methoxy-7-(oxan-4-ylamino)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione?
The InChIKey is KMGJVKJVASYSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36ClF3N6O4/c1-19-22(7-6-10-25(19)43-33-31-28(18-29(45-33)37(39,40)41)46(2)36(49)47(3)35(31)48)23-8-5-9-24(32(23)38)27-17-20-11-12-26(30(20)34(44-27)50-4)42-21-13-15-51-16-14-21/h5-10,17-18,21,26,42H,11-16H2,1-4H3,(H,43,45).
What are the key properties of 5-[3-[2-chloro-3-[1-methoxy-7-(oxan-4-ylamino)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione?
5-[3-[2-chloro-3-[1-methoxy-7-(oxan-4-ylamino)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione has a molecular weight of 721.18 g/mol, XLogP of 6.85, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-chloro-3-[1-methoxy-7-(oxan-4-ylamino)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 177215928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).