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

C34H33ClF3N7O4 — CID 177216194

IUPAC5-[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
SMILESCOc1nc(-c2cccc(-c3cccc(Nc4nc(C(F)(F)F)cc5c4c(=O)n(C)c(=O)n5C)c3C)c2Cl)cnc1CNC1CCOCC1
InChIInChI=1S/C34H33ClF3N7O4/c1-18-20(7-6-10-23(18)41-30-28-26(15-27(43-30)34(36,37)38)44(2)33(47)45(3)32(28)46)21-8-5-9-22(29(21)35)24-16-40-25(31(42-24)48-4)17-39-19-11-13-49-14-12-19/h5-10,15-16,19,39H,11-14,17H2,1-4H3,(H,41,43)
InChIKeyBOAYNTYMUSBCKV-UHFFFAOYSA-N
MW696.13 g/mol
LogP5.76
Rot. Bonds8

About 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

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 (PubChem CID 177216194) has the molecular formula C34H33ClF3N7O4 and a molecular weight of 696.13 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID177216194
Molecular FormulaC34H33ClF3N7O4
Molecular Weight696.13 g/mol
Exact Mass695.22
IUPAC Name5-[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
SMILESCOc1nc(-c2cccc(-c3cccc(Nc4nc(C(F)(F)F)cc5c4c(=O)n(C)c(=O)n5C)c3C)c2Cl)cnc1CNC1CCOCC1
InChIInChI=1S/C34H33ClF3N7O4/c1-18-20(7-6-10-23(18)41-30-28-26(15-27(43-30)34(36,37)38)44(2)33(47)45(3)32(28)46)21-8-5-9-22(29(21)35)24-16-40-25(31(42-24)48-4)17-39-19-11-13-49-14-12-19/h5-10,15-16,19,39H,11-14,17H2,1-4H3,(H,41,43)
InChIKeyBOAYNTYMUSBCKV-UHFFFAOYSA-N
XLogP5.76
TPSA125.19 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500696.13
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]pyrazin-2-yl]phenyl]anilino]-3-methyl-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-4-one
CID 177216106
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
5-[3-[2-chloro-3-[5-[[[(3S,4R)-3-hydroxyoxan-4-yl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione
CID 177216498
5-[3-[2-chloro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]pyrazin-2-yl]phenyl]-2-methylanilino]-7-(difluoromethyl)-3-methylpyrido[3,4-d]pyridazin-4-one
CID 177216259
5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]anilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione
CID 177215353
5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrazin-2-yl]phenyl]anilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione
CID 177216168
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-[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-[5-[[[(3R,4R)-3-hydroxyoxan-4-yl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2-methylanilino]-3-methyl-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-4-one
CID 177215021
5-[2-chloro-3-[2-chloro-3-[5-[[[(3S,4S)-3-hydroxyoxan-4-yl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]anilino]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 177214979
5-[3-[2-chloro-3-(5-methanidyl-6-methoxypyrazin-2-yl)phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione;manganese(2+);(5S)-5-methanidylpyrrolidin-2-one
CID 177216595

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1nc(-c2cccc(-c3cccc(Nc4nc(C(F)(F)F)cc5c4c(=O)n(C)c(=O)n5C)c3C)c2Cl)cnc1CNC1CCOCC1.
What is the InChIKey of 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?
The InChIKey is BOAYNTYMUSBCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClF3N7O4/c1-18-20(7-6-10-23(18)41-30-28-26(15-27(43-30)34(36,37)38)44(2)33(47)45(3)32(28)46)21-8-5-9-22(29(21)35)24-16-40-25(31(42-24)48-4)17-39-19-11-13-49-14-12-19/h5-10,15-16,19,39H,11-14,17H2,1-4H3,(H,41,43).
What are the key properties of 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?
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 has a molecular weight of 696.13 g/mol, XLogP of 5.76, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177216194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).