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

C34H34ClF2N7O5 — CID 177216498

IUPAC5-[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
SMILESCOc1nc(-c2cccc(-c3cccc(Nc4nc(C(F)F)cc5c4c(=O)n(C)c(=O)n5C)c3C)c2Cl)cnc1CN[C@@H]1CCOC[C@H]1O
InChIInChI=1S/C34H34ClF2N7O5/c1-17-18(7-6-10-21(17)40-31-28-26(13-23(41-31)30(36)37)43(2)34(47)44(3)33(28)46)19-8-5-9-20(29(19)35)24-14-39-25(32(42-24)48-4)15-38-22-11-12-49-16-27(22)45/h5-10,13-14,22,27,30,38,45H,11-12,15-16H2,1-4H3,(H,40,41)/t22-,27-/m1/s1
InChIKeySRIRIIHDVFIFSN-AJTFRIOCSA-N
MW694.14 g/mol
LogP4.65
Rot. Bonds9

About 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

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 (PubChem CID 177216498) has the molecular formula C34H34ClF2N7O5 and a molecular weight of 694.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID177216498
Molecular FormulaC34H34ClF2N7O5
Molecular Weight694.14 g/mol
Exact Mass693.23
IUPAC Name5-[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
SMILESCOc1nc(-c2cccc(-c3cccc(Nc4nc(C(F)F)cc5c4c(=O)n(C)c(=O)n5C)c3C)c2Cl)cnc1CN[C@@H]1CCOC[C@H]1O
InChIInChI=1S/C34H34ClF2N7O5/c1-17-18(7-6-10-21(17)40-31-28-26(13-23(41-31)30(36)37)43(2)34(47)44(3)33(28)46)19-8-5-9-20(29(19)35)24-14-39-25(32(42-24)48-4)15-38-22-11-12-49-16-27(22)45/h5-10,13-14,22,27,30,38,45H,11-12,15-16H2,1-4H3,(H,40,41)/t22-,27-/m1/s1
InChIKeySRIRIIHDVFIFSN-AJTFRIOCSA-N
XLogP4.65
TPSA145.42 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.14
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Related Compounds

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-[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-[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-[5-[[[(3S,4R)-3-hydroxyoxan-4-yl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]-2-methylanilino]-3-methylpyrido[3,4-d]pyridazin-4-one
CID 177216079
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-[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
5-[2-chloro-3-[2-chloro-3-[5-[[[(3S,4R)-3-hydroxyoxan-4-yl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]anilino]-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione
CID 177215213
1-[[5-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]piperidine-4-carboxylic acid
CID 177214219
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-[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
1-[[6-[2-chloro-3-[3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]-2-methylphenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylic acid
CID 177214627
(3S,4S)-4-[[5-[2-chloro-3-(2-methylbenzene-3-id-1-yl)phenyl]-3-methoxypyrazin-2-yl]methylamino]oxan-3-ol;7-(difluoromethyl)-1,3-dimethyl-5H-pyrimido[4,5-d]pyrimidin-5-ide-2,4-dione;manganese(2+)
CID 177216590

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1nc(-c2cccc(-c3cccc(Nc4nc(C(F)F)cc5c4c(=O)n(C)c(=O)n5C)c3C)c2Cl)cnc1CN[C@@H]1CCOC[C@H]1O.
What is the InChIKey of 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?
The InChIKey is SRIRIIHDVFIFSN-AJTFRIOCSA-N. The full InChI is InChI=1S/C34H34ClF2N7O5/c1-17-18(7-6-10-21(17)40-31-28-26(13-23(41-31)30(36)37)43(2)34(47)44(3)33(28)46)19-8-5-9-20(29(19)35)24-14-39-25(32(42-24)48-4)15-38-22-11-12-49-16-27(22)45/h5-10,13-14,22,27,30,38,45H,11-12,15-16H2,1-4H3,(H,40,41)/t22-,27-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 694.14 g/mol, XLogP of 4.65, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177216498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).