4-chloro-8-(2,4-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one;4-chloro-8-(2,4-difluorophenyl)-2-methylsulfinylpyrido[2,3-d]pyrimidin-7-one

C30H21Cl2F4N7O5S — CID 158334982

IUPAC4-chloro-8-(2,4-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one;4-chloro-8-(2,4-difluorophenyl)-2-methylsulfinylpyrido[2,3-d]pyrimidin-7-one
SMILESCS(=O)c1nc(Cl)c2ccc(=O)n(-c3ccc(F)cc3F)c2n1.O=c1ccc2c(Cl)nc(NC(CO)CO)nc2n1-c1ccc(F)cc1F
InChIInChI=1S/C16H13ClF2N4O3.C14H8ClF2N3O2S/c17-14-10-2-4-13(26)23(12-3-1-8(18)5-11(12)19)15(10)22-16(21-14)20-9(6-24)7-25;1-23(22)14-18-12(15)8-3-5-11(21)20(13(8)19-14)10-4-2-7(16)6-9(10)17/h1-5,9,24-25H,6-7H2,(H,20,21,22);2-6H,1H3
InChIKeyGQLVYGOZVSKMMJ-UHFFFAOYSA-N
MW738.51 g/mol
LogP3.93
Rot. Bonds7

About 4-chloro-8-(2,4-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one;4-chloro-8-(2,4-difluorophenyl)-2-methylsulfinylpyrido[2,3-d]pyrimidin-7-one

4-chloro-8-(2,4-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one;4-chloro-8-(2,4-difluorophenyl)-2-methylsulfinylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 158334982) has the molecular formula C30H21Cl2F4N7O5S and a molecular weight of 738.51 g/mol. Its IUPAC name is 4-chloro-8-(2,4-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one;4-chloro-8-(2,4-difluorophenyl)-2-methylsulfinylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-chloro-8-(2,4-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one;4-chloro-8-(2,4-difluorophenyl)-2-methylsulfinylpyrido[2,3-d]pyrimidin-7-one
PubChem CID158334982
Molecular FormulaC30H21Cl2F4N7O5S
Molecular Weight738.51 g/mol
Exact Mass737.06
IUPAC Name4-chloro-8-(2,4-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one;4-chloro-8-(2,4-difluorophenyl)-2-methylsulfinylpyrido[2,3-d]pyrimidin-7-one
SMILESCS(=O)c1nc(Cl)c2ccc(=O)n(-c3ccc(F)cc3F)c2n1.O=c1ccc2c(Cl)nc(NC(CO)CO)nc2n1-c1ccc(F)cc1F
InChIInChI=1S/C16H13ClF2N4O3.C14H8ClF2N3O2S/c17-14-10-2-4-13(26)23(12-3-1-8(18)5-11(12)19)15(10)22-16(21-14)20-9(6-24)7-25;1-23(22)14-18-12(15)8-3-5-11(21)20(13(8)19-14)10-4-2-7(16)6-9(10)17/h1-5,9,24-25H,6-7H2,(H,20,21,22);2-6H,1H3
InChIKeyGQLVYGOZVSKMMJ-UHFFFAOYSA-N
XLogP3.93
TPSA165.12 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.51
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 4-chloro-8-(2,4-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one;4-chloro-8-(2,4-difluorophenyl)-2-methylsulfinylpyrido[2,3-d]pyrimidin-7-one with MolForge

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Related Compounds

4-(2-chloro-4-fluorophenyl)-8-(2,4-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one
CID 10367725
N-[3-[8-(2,4-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]phenyl]acetamide
CID 59212692
8-(2,4-difluorophenyl)-4-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
CID 143601346
8-cyclopropyl-2-(1,3-dihydroxypropan-2-ylamino)-4-(4-fluoro-2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one
CID 10134609
2-chloro-8-(2,4-difluorophenyl)pyrido[2,3-d]pyrimidin-7-one
CID 90825406
2-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzamide
CID 172803202
4-(2-chlorophenyl)-2-[1-hydroxyethyl(hydroxymethyl)amino]-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;8-(2,4-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-4-(3-methylsulfanylphenyl)pyrido[2,3-d]pyrimidin-7-one;2-[1-hydroxyethyl(hydroxymethyl)amino]-4-(2-methoxyphenyl)-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-[1-hydroxyethyl(hydroxymethyl)amino]-4-(3-methoxyphenyl)-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-[1-hydroxyethyl(hydroxymethyl)amino]-4-(4-methoxyphenyl)-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one
CID 173164018
2-[1,3-dihydroxypropan-2-yl(methyl)amino]-4-(4-fluoro-2-methylphenyl)-8-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-7-one
CID 67134885
3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(2-phenylethyl)benzamide
CID 11947897
2-(2-aminoethylamino)-4-(2,4-difluorophenyl)-8-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-7-one
CID 59789333
4-chloro-8-(2,6-difluorophenyl)-2-[1-hydroxyethyl(hydroxymethyl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 87496323
N-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-3,4-dimethylbenzamide
CID 11949283

Frequently Asked Questions

What is the IUPAC name of 4-chloro-8-(2,4-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one;4-chloro-8-(2,4-difluorophenyl)-2-methylsulfinylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 4-chloro-8-(2,4-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one;4-chloro-8-(2,4-difluorophenyl)-2-methylsulfinylpyrido[2,3-d]pyrimidin-7-one (CID 158334982) is 4-chloro-8-(2,4-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one;4-chloro-8-(2,4-difluorophenyl)-2-methylsulfinylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 4-chloro-8-(2,4-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one;4-chloro-8-(2,4-difluorophenyl)-2-methylsulfinylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 4-chloro-8-(2,4-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one;4-chloro-8-(2,4-difluorophenyl)-2-methylsulfinylpyrido[2,3-d]pyrimidin-7-one is CS(=O)c1nc(Cl)c2ccc(=O)n(-c3ccc(F)cc3F)c2n1.O=c1ccc2c(Cl)nc(NC(CO)CO)nc2n1-c1ccc(F)cc1F.
What is the InChIKey of 4-chloro-8-(2,4-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one;4-chloro-8-(2,4-difluorophenyl)-2-methylsulfinylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is GQLVYGOZVSKMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF2N4O3.C14H8ClF2N3O2S/c17-14-10-2-4-13(26)23(12-3-1-8(18)5-11(12)19)15(10)22-16(21-14)20-9(6-24)7-25;1-23(22)14-18-12(15)8-3-5-11(21)20(13(8)19-14)10-4-2-7(16)6-9(10)17/h1-5,9,24-25H,6-7H2,(H,20,21,22);2-6H,1H3.
What are the key properties of 4-chloro-8-(2,4-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one;4-chloro-8-(2,4-difluorophenyl)-2-methylsulfinylpyrido[2,3-d]pyrimidin-7-one?
4-chloro-8-(2,4-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one;4-chloro-8-(2,4-difluorophenyl)-2-methylsulfinylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 738.51 g/mol, XLogP of 3.93, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-8-(2,4-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one;4-chloro-8-(2,4-difluorophenyl)-2-methylsulfinylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 158334982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).