6-(2,4-difluorophenyl)sulfonyl-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

C25H24F2N6O3S — CID 127038305

IUPAC6-(2,4-difluorophenyl)sulfonyl-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCN1CCN(c2ccc(Nc3ncc4cc(S(=O)(=O)c5ccc(F)cc5F)c(=O)n(C)c4n3)cc2)CC1
InChIInChI=1S/C25H24F2N6O3S/c1-31-9-11-33(12-10-31)19-6-4-18(5-7-19)29-25-28-15-16-13-22(24(34)32(2)23(16)30-25)37(35,36)21-8-3-17(26)14-20(21)27/h3-8,13-15H,9-12H2,1-2H3,(H,28,29,30)
InChIKeyHKQBFMWJTDTFQT-UHFFFAOYSA-N
MW526.57 g/mol
LogP2.93
Rot. Bonds5

About 6-(2,4-difluorophenyl)sulfonyl-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

6-(2,4-difluorophenyl)sulfonyl-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 127038305) has the molecular formula C25H24F2N6O3S and a molecular weight of 526.57 g/mol. Its IUPAC name is 6-(2,4-difluorophenyl)sulfonyl-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(2,4-difluorophenyl)sulfonyl-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID127038305
Molecular FormulaC25H24F2N6O3S
Molecular Weight526.57 g/mol
Exact Mass526.16
IUPAC Name6-(2,4-difluorophenyl)sulfonyl-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCN1CCN(c2ccc(Nc3ncc4cc(S(=O)(=O)c5ccc(F)cc5F)c(=O)n(C)c4n3)cc2)CC1
InChIInChI=1S/C25H24F2N6O3S/c1-31-9-11-33(12-10-31)19-6-4-18(5-7-19)29-25-28-15-16-13-22(24(34)32(2)23(16)30-25)37(35,36)21-8-3-17(26)14-20(21)27/h3-8,13-15H,9-12H2,1-2H3,(H,28,29,30)
InChIKeyHKQBFMWJTDTFQT-UHFFFAOYSA-N
XLogP2.93
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.57
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

8-Ethyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330223
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 64
CID 5330250
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 65
CID 5330251
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 66
CID 5330252
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 68
CID 5330254
8-cyclohexyl-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330256
N-(3-(5-methyl-2-((4-(4-methylpiperazin-1-yl)phenyl)amino)-7-oxopyrido[2,3-d]pyrimidin-8(7H)-yl)phenyl)acrylamide
CID 78318941
C2 Pyrido[2,3-d]pyrimidin-7-one deriv. 35
CID 5330221
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 67
CID 5330253
1-(Pyrimidin-2-yl)-N-(4-(trifluoromethylsulfonyl)-phenyl)-1,2,3,6-tetrahydropyridine-4-carboxamide
CID 11235292
N-[3-[7-[2-fluoro-4-(4-methylpiperazin-1-yl)anilino]-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
CID 57341299
7-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-3-phenyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 72712894

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-difluorophenyl)sulfonyl-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(2,4-difluorophenyl)sulfonyl-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 127038305) is 6-(2,4-difluorophenyl)sulfonyl-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(2,4-difluorophenyl)sulfonyl-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(2,4-difluorophenyl)sulfonyl-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is CN1CCN(c2ccc(Nc3ncc4cc(S(=O)(=O)c5ccc(F)cc5F)c(=O)n(C)c4n3)cc2)CC1.
What is the InChIKey of 6-(2,4-difluorophenyl)sulfonyl-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is HKQBFMWJTDTFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N6O3S/c1-31-9-11-33(12-10-31)19-6-4-18(5-7-19)29-25-28-15-16-13-22(24(34)32(2)23(16)30-25)37(35,36)21-8-3-17(26)14-20(21)27/h3-8,13-15H,9-12H2,1-2H3,(H,28,29,30).
What are the key properties of 6-(2,4-difluorophenyl)sulfonyl-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
6-(2,4-difluorophenyl)sulfonyl-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 526.57 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-difluorophenyl)sulfonyl-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 127038305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).