5-(4-chloro-2-fluorophenyl)-7-[(2R,4S)-2-(2-methoxy-4-pyridinyl)oxan-4-yl]-2-methyl-3H-pyrido[4,3-d]pyrimidin-4-one

C25H22ClFN4O3 — CID 176767364

IUPAC5-(4-chloro-2-fluorophenyl)-7-[(2R,4S)-2-(2-methoxy-4-pyridinyl)oxan-4-yl]-2-methyl-3H-pyrido[4,3-d]pyrimidin-4-one
SMILESCOc1cc([C@H]2C[C@@H](c3cc4nc(C)[nH]c(=O)c4c(-c4ccc(Cl)cc4F)n3)CCO2)ccn1
InChIInChI=1S/C25H22ClFN4O3/c1-13-29-20-12-19(14-6-8-34-21(9-14)15-5-7-28-22(10-15)33-2)31-24(23(20)25(32)30-13)17-4-3-16(26)11-18(17)27/h3-5,7,10-12,14,21H,6,8-9H2,1-2H3,(H,29,30,32)/t14-,21+/m0/s1
InChIKeyFIWQCHPEKQFNDK-LHSJRXKWSA-N
MW480.93 g/mol
LogP5.12
Rot. Bonds4

About 5-(4-chloro-2-fluorophenyl)-7-[(2R,4S)-2-(2-methoxy-4-pyridinyl)oxan-4-yl]-2-methyl-3H-pyrido[4,3-d]pyrimidin-4-one

5-(4-chloro-2-fluorophenyl)-7-[(2R,4S)-2-(2-methoxy-4-pyridinyl)oxan-4-yl]-2-methyl-3H-pyrido[4,3-d]pyrimidin-4-one (PubChem CID 176767364) has the molecular formula C25H22ClFN4O3 and a molecular weight of 480.93 g/mol. Its IUPAC name is 5-(4-chloro-2-fluorophenyl)-7-[(2R,4S)-2-(2-methoxy-4-pyridinyl)oxan-4-yl]-2-methyl-3H-pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-chloro-2-fluorophenyl)-7-[(2R,4S)-2-(2-methoxy-4-pyridinyl)oxan-4-yl]-2-methyl-3H-pyrido[4,3-d]pyrimidin-4-one
PubChem CID176767364
Molecular FormulaC25H22ClFN4O3
Molecular Weight480.93 g/mol
Exact Mass480.14
IUPAC Name5-(4-chloro-2-fluorophenyl)-7-[(2R,4S)-2-(2-methoxy-4-pyridinyl)oxan-4-yl]-2-methyl-3H-pyrido[4,3-d]pyrimidin-4-one
SMILESCOc1cc([C@H]2C[C@@H](c3cc4nc(C)[nH]c(=O)c4c(-c4ccc(Cl)cc4F)n3)CCO2)ccn1
InChIInChI=1S/C25H22ClFN4O3/c1-13-29-20-12-19(14-6-8-34-21(9-14)15-5-7-28-22(10-15)33-2)31-24(23(20)25(32)30-13)17-4-3-16(26)11-18(17)27/h3-5,7,10-12,14,21H,6,8-9H2,1-2H3,(H,29,30,32)/t14-,21+/m0/s1
InChIKeyFIWQCHPEKQFNDK-LHSJRXKWSA-N
XLogP5.12
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.93
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-(4-chloro-2-fluorophenyl)-7-[(2R,4S)-2-(2-methoxy-4-pyridinyl)oxan-4-yl]-2-methyl-3H-pyrido[4,3-d]pyrimidin-4-one with MolForge

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Related Compounds

5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[(2R,4R)-2-(6-methyl-3-pyridinyl)oxan-4-yl]pyrido[4,3-d]pyrimidin-4-one
CID 166830620
5-(2,4-difluorophenyl)-2,3-dimethyl-7-[(2R,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]pyrido[4,3-d]pyrimidin-4-one
CID 166830782
5-(2,4-difluorophenyl)-2,3-dimethyl-7-[(2S,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]pyrido[4,3-d]pyrimidin-4-one
CID 166830780
5-(2,4-difluorophenyl)-2,3-dimethyl-7-[(2S,4R)-2-(2-methyl-4-pyridinyl)oxan-4-yl]pyrido[4,3-d]pyrimidin-4-one
CID 166830781
5-(4-chloro-2-fluorophenyl)-2-methyl-7-[2-[2-(trifluoromethyl)-4-pyridinyl]morpholin-4-yl]-3H-pyrido[4,3-d]pyrimidin-4-one
CID 176767379
10-(2,4-difluorophenyl)-12-[(2R,4S)-2-(2-methoxy-4-pyridinyl)oxan-4-yl]-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one
CID 177152073
4-(4-chloro-2-fluorophenyl)-2-[(2R,4S)-2-(2-methoxy-4-pyridinyl)oxan-4-yl]-6,7-dimethylpyrazino[2,3-b]pyrazin-3-one
CID 177234053
5-(4-chloro-2-fluorophenyl)-2-methyl-7-[(2S,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pyrido[3,4-b]pyrazine
CID 157045194
5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[(2S,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pyrido[3,4-b]pyrazine
CID 157044391
8-(2,4-difluorophenyl)-6-[(2S,4S)-2-(2-methoxy-4-pyridinyl)oxan-4-yl]-3-methyl-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one
CID 177168735
5-(4-chloro-2-fluorophenyl)-7-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-2,3-dimethylpyrido[3,4-b]pyrazine
CID 166561383
8-(4-chloro-2-fluorophenyl)-6-[(2S)-2-(2-methoxy-4-pyridinyl)morpholin-4-yl]-2,3-dimethylpyrido[3,4-d]pyrimidin-4-one
CID 172611966

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-2-fluorophenyl)-7-[(2R,4S)-2-(2-methoxy-4-pyridinyl)oxan-4-yl]-2-methyl-3H-pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 5-(4-chloro-2-fluorophenyl)-7-[(2R,4S)-2-(2-methoxy-4-pyridinyl)oxan-4-yl]-2-methyl-3H-pyrido[4,3-d]pyrimidin-4-one (CID 176767364) is 5-(4-chloro-2-fluorophenyl)-7-[(2R,4S)-2-(2-methoxy-4-pyridinyl)oxan-4-yl]-2-methyl-3H-pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-chloro-2-fluorophenyl)-7-[(2R,4S)-2-(2-methoxy-4-pyridinyl)oxan-4-yl]-2-methyl-3H-pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-chloro-2-fluorophenyl)-7-[(2R,4S)-2-(2-methoxy-4-pyridinyl)oxan-4-yl]-2-methyl-3H-pyrido[4,3-d]pyrimidin-4-one is COc1cc([C@H]2C[C@@H](c3cc4nc(C)[nH]c(=O)c4c(-c4ccc(Cl)cc4F)n3)CCO2)ccn1.
What is the InChIKey of 5-(4-chloro-2-fluorophenyl)-7-[(2R,4S)-2-(2-methoxy-4-pyridinyl)oxan-4-yl]-2-methyl-3H-pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is FIWQCHPEKQFNDK-LHSJRXKWSA-N. The full InChI is InChI=1S/C25H22ClFN4O3/c1-13-29-20-12-19(14-6-8-34-21(9-14)15-5-7-28-22(10-15)33-2)31-24(23(20)25(32)30-13)17-4-3-16(26)11-18(17)27/h3-5,7,10-12,14,21H,6,8-9H2,1-2H3,(H,29,30,32)/t14-,21+/m0/s1.
What are the key properties of 5-(4-chloro-2-fluorophenyl)-7-[(2R,4S)-2-(2-methoxy-4-pyridinyl)oxan-4-yl]-2-methyl-3H-pyrido[4,3-d]pyrimidin-4-one?
5-(4-chloro-2-fluorophenyl)-7-[(2R,4S)-2-(2-methoxy-4-pyridinyl)oxan-4-yl]-2-methyl-3H-pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 480.93 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-2-fluorophenyl)-7-[(2R,4S)-2-(2-methoxy-4-pyridinyl)oxan-4-yl]-2-methyl-3H-pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 176767364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).