8-[2-[[dihydroxy(methyl)-λ4-sulfanyl]-methylamino]ethyl]-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-methyl-4-(1-methylpiperidin-3-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one

C36H49FN8O3S — CID 123680937

IUPAC8-[2-[[dihydroxy(methyl)-λ4-sulfanyl]-methylamino]ethyl]-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-methyl-4-(1-methylpiperidin-3-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCc1cc(C2CCCN(C)C2)ccc1-c1cc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(F)c3)nc2n(CCN(C)S(C)(O)O)c1=O
InChIInChI=1S/C36H49FN8O3S/c1-23-16-26(27-8-7-13-42(4)22-27)9-11-30(23)31-17-28-19-38-36(41-34(28)45(35(31)46)15-14-43(5)49(6,47)48)40-29-10-12-33(32(37)18-29)44-20-24(2)39-25(3)21-44/h9-12,16-19,24-25,27,39,47-48H,7-8,13-15,20-22H2,1-6H3,(H,38,40,41)/t24-,25+,27?
InChIKeyHHJGMVQFYFUBAV-YHQISMHQSA-N
MW692.91 g/mol
LogP5.87
Rot. Bonds9

About 8-[2-[[dihydroxy(methyl)-λ4-sulfanyl]-methylamino]ethyl]-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-methyl-4-(1-methylpiperidin-3-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one

8-[2-[[dihydroxy(methyl)-λ4-sulfanyl]-methylamino]ethyl]-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-methyl-4-(1-methylpiperidin-3-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 123680937) has the molecular formula C36H49FN8O3S and a molecular weight of 692.91 g/mol. Its IUPAC name is 8-[2-[[dihydroxy(methyl)-λ4-sulfanyl]-methylamino]ethyl]-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-methyl-4-(1-methylpiperidin-3-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-[2-[[dihydroxy(methyl)-λ4-sulfanyl]-methylamino]ethyl]-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-methyl-4-(1-methylpiperidin-3-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID123680937
Molecular FormulaC36H49FN8O3S
Molecular Weight692.91 g/mol
Exact Mass692.36
IUPAC Name8-[2-[[dihydroxy(methyl)-λ4-sulfanyl]-methylamino]ethyl]-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-methyl-4-(1-methylpiperidin-3-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCc1cc(C2CCCN(C)C2)ccc1-c1cc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(F)c3)nc2n(CCN(C)S(C)(O)O)c1=O
InChIInChI=1S/C36H49FN8O3S/c1-23-16-26(27-8-7-13-42(4)22-27)9-11-30(23)31-17-28-19-38-36(41-34(28)45(35(31)46)15-14-43(5)49(6,47)48)40-29-10-12-33(32(37)18-29)44-20-24(2)39-25(3)21-44/h9-12,16-19,24-25,27,39,47-48H,7-8,13-15,20-22H2,1-6H3,(H,38,40,41)/t24-,25+,27?
InChIKeyHHJGMVQFYFUBAV-YHQISMHQSA-N
XLogP5.87
TPSA122.02 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500692.91
LogP ≤ 55.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 8-[2-[[dihydroxy(methyl)-λ4-sulfanyl]-methylamino]ethyl]-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-methyl-4-(1-methylpiperidin-3-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one with MolForge

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Related Compounds

2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-methyl-4-(1-methylpiperidin-2-yl)phenyl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]pyrido[2,3-d]pyrimidin-7-one
CID 90210756
8-[2-(dimethylamino)ethyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-6-(2-pyridin-2-ylpyrimidin-5-yl)pyrido[2,3-d]pyrimidin-7-one
CID 70934323
N-[2-[6-[2-fluoro-4-(methylidene-oxo-phenyl-λ6-sulfanyl)phenyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide
CID 159545055
6-(4-cyclopentyl-2-methylphenyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one
CID 90210686
6-(2-cyclopentylethynyl)-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-[[4-(2-methoxyethyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one
CID 90078784
6-(2,6-dichloro-4-cyclopentylphenyl)-8-ethyl-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 157180833
2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[5-methyl-2-(1-methylsulfanylpiperidin-4-yl)pyrimidin-4-yl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one
CID 89113821
2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-ethyl-6-(5-methyl-2-piperidin-3-ylpyrimidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1-methylpiperidin-4-yl)phenyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-[2-fluoro-4-(1,3,4-thiadiazol-2-yl)phenyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-6-[4-methyl-2-(1-methylpiperidin-3-yl)phenyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(4-methyl-2-piperidin-4-ylpyrimidin-5-yl)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
CID 158009039
6-(2-chloro-4-cyclohexylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 70934036
8-cyclopentyl-2-[4-(1-methylpiperidin-3-yl)anilino]-6-(4-methyl-2-thiophen-3-ylpyrimidin-5-yl)pyrido[2,3-d]pyrimidin-7-one
CID 90210759
6-[2-chloro-4-(5-methyl-4H-imidazol-2-yl)phenyl]-2-[4-(3,5-dimethylpiperazin-1-yl)anilino]-8-ethylpyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(5-methyl-4H-imidazol-2-yl)phenyl]-8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(5-methyl-4H-imidazol-2-yl)phenyl]-8-ethyl-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(5-methyl-4H-imidazol-2-yl)phenyl]-8-ethyl-2-[(6-piperazin-1-yl-3-pyridinyl)amino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-[5-(5-methyl-4H-imidazol-2-yl)-2-pyridinyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-[6-(5-methyl-4H-imidazol-2-yl)-3-pyridinyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 160804697
8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)-6-phenylpyrido[2,3-d]pyrimidin-7-one;hydrochloride
CID 66760579

Frequently Asked Questions

What is the IUPAC name of 8-[2-[[dihydroxy(methyl)-λ4-sulfanyl]-methylamino]ethyl]-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-methyl-4-(1-methylpiperidin-3-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-[2-[[dihydroxy(methyl)-λ4-sulfanyl]-methylamino]ethyl]-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-methyl-4-(1-methylpiperidin-3-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one (CID 123680937) is 8-[2-[[dihydroxy(methyl)-λ4-sulfanyl]-methylamino]ethyl]-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-methyl-4-(1-methylpiperidin-3-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-[2-[[dihydroxy(methyl)-λ4-sulfanyl]-methylamino]ethyl]-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-methyl-4-(1-methylpiperidin-3-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-[2-[[dihydroxy(methyl)-λ4-sulfanyl]-methylamino]ethyl]-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-methyl-4-(1-methylpiperidin-3-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one is Cc1cc(C2CCCN(C)C2)ccc1-c1cc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(F)c3)nc2n(CCN(C)S(C)(O)O)c1=O.
What is the InChIKey of 8-[2-[[dihydroxy(methyl)-λ4-sulfanyl]-methylamino]ethyl]-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-methyl-4-(1-methylpiperidin-3-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is HHJGMVQFYFUBAV-YHQISMHQSA-N. The full InChI is InChI=1S/C36H49FN8O3S/c1-23-16-26(27-8-7-13-42(4)22-27)9-11-30(23)31-17-28-19-38-36(41-34(28)45(35(31)46)15-14-43(5)49(6,47)48)40-29-10-12-33(32(37)18-29)44-20-24(2)39-25(3)21-44/h9-12,16-19,24-25,27,39,47-48H,7-8,13-15,20-22H2,1-6H3,(H,38,40,41)/t24-,25+,27?.
What are the key properties of 8-[2-[[dihydroxy(methyl)-λ4-sulfanyl]-methylamino]ethyl]-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-methyl-4-(1-methylpiperidin-3-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one?
8-[2-[[dihydroxy(methyl)-λ4-sulfanyl]-methylamino]ethyl]-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-methyl-4-(1-methylpiperidin-3-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 692.91 g/mol, XLogP of 5.87, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[[dihydroxy(methyl)-λ4-sulfanyl]-methylamino]ethyl]-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-methyl-4-(1-methylpiperidin-3-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 123680937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).