6-[4-(1-acetylpiperidin-4-yl)-2,6-dichlorophenyl]-8-ethyl-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[3-(1-acetylpiperidin-3-yl)-1H-imidazol-3-ium-2-yl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[2-(1-acetylpiperidin-2-yl)phenyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-6-[4-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]phenyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one

C144H177Cl2F3N31O14S3+ — CID 158114185

IUPAC6-[4-(1-acetylpiperidin-4-yl)-2,6-dichlorophenyl]-8-ethyl-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[3-(1-acetylpiperidin-3-yl)-1H-imidazol-3-ium-2-yl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[2-(1-acetylpiperidin-2-yl)phenyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-6-[4-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]phenyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCC(=O)N1CCCC([n+]2cc[nH]c2-c2cc3cnc(Nc4ccc(NC5CCN(C)CC5)cc4)nc3n(CCN(C)S(C)(=O)=O)c2=O)C1.CC(=O)N1CCCCC1c1ccccc1-c1cc2cnc(Nc3ccc(N(C)C4CCCNC4)cc3)nc2n(Cc2ccccc2C(F)(F)F)c1=O.CCn1c(=O)c(-c2c(Cl)cc(C3CCN(C(C)=O)CC3)cc2Cl)cc2cnc(Nc3ccc(NC4CCCN(C)C4)cc3)nc21.CN1CCCC(Oc2ccc(Nc3ncc4cc(-c5ccc(C6CCN(S(C)(O)O)CC6)cc5)c(=O)n(C5CCN(S(C)(O)O)CC5)c4n3)cc2)C1
InChIInChI=1S/C40H42F3N7O2.C37H51N7O6S2.C34H39Cl2N7O2.C33H44N10O4S/c1-26(51)49-21-8-7-15-36(49)33-13-5-4-12-32(33)34-22-28-23-45-39(46-29-16-18-30(19-17-29)48(2)31-11-9-20-44-24-31)47-37(28)50(38(34)52)25-27-10-3-6-14-35(27)40(41,42)43;1-41-18-4-5-33(25-41)50-32-12-10-30(11-13-32)39-37-38-24-29-23-34(28-8-6-26(7-9-28)27-14-19-42(20-15-27)51(2,46)47)36(45)44(35(29)40-37)31-16-21-43(22-17-31)52(3,48)49;1-4-43-32-24(19-37-34(40-32)39-26-9-7-25(8-10-26)38-27-6-5-13-41(3)20-27)16-28(33(43)45)31-29(35)17-23(18-30(31)36)22-11-14-42(15-12-22)21(2)44;1-23(44)41-14-5-6-28(22-41)42-17-13-34-31(42)29-20-24-21-35-33(38-30(24)43(32(29)45)19-18-40(3)48(4,46)47)37-26-9-7-25(8-10-26)36-27-11-15-39(2)16-12-27/h3-6,10,12-14,16-19,22-23,31,36,44H,7-9,11,15,20-21,24-25H2,1-2H3,(H,45,46,47);6-13,23-24,27,31,33,46-49H,4-5,14-22,25H2,1-3H3,(H,38,39,40);7-10,16-19,22,27,38H,4-6,11-15,20H2,1-3H3,(H,37,39,40);7-10,13,17,20-21,27-28,36H,5-6,11-12,14-16,18-19,22H2,1-4H3,(H,34,35,37,38,45)/p+1
InChIKeyBKUXLBSNQNEZDX-UHFFFAOYSA-O
MW2790.30 g/mol
LogP23.77
Rot. Bonds34

About 6-[4-(1-acetylpiperidin-4-yl)-2,6-dichlorophenyl]-8-ethyl-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[3-(1-acetylpiperidin-3-yl)-1H-imidazol-3-ium-2-yl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[2-(1-acetylpiperidin-2-yl)phenyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-6-[4-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]phenyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one

6-[4-(1-acetylpiperidin-4-yl)-2,6-dichlorophenyl]-8-ethyl-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[3-(1-acetylpiperidin-3-yl)-1H-imidazol-3-ium-2-yl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[2-(1-acetylpiperidin-2-yl)phenyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-6-[4-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]phenyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 158114185) has the molecular formula C144H177Cl2F3N31O14S3+ and a molecular weight of 2790.30 g/mol. Its IUPAC name is 6-[4-(1-acetylpiperidin-4-yl)-2,6-dichlorophenyl]-8-ethyl-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[3-(1-acetylpiperidin-3-yl)-1H-imidazol-3-ium-2-yl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[2-(1-acetylpiperidin-2-yl)phenyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-6-[4-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]phenyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[4-(1-acetylpiperidin-4-yl)-2,6-dichlorophenyl]-8-ethyl-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[3-(1-acetylpiperidin-3-yl)-1H-imidazol-3-ium-2-yl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[2-(1-acetylpiperidin-2-yl)phenyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-6-[4-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]phenyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID158114185
Molecular FormulaC144H177Cl2F3N31O14S3+
Molecular Weight2790.30 g/mol
Exact Mass2787.26
IUPAC Name6-[4-(1-acetylpiperidin-4-yl)-2,6-dichlorophenyl]-8-ethyl-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[3-(1-acetylpiperidin-3-yl)-1H-imidazol-3-ium-2-yl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[2-(1-acetylpiperidin-2-yl)phenyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-6-[4-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]phenyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCC(=O)N1CCCC([n+]2cc[nH]c2-c2cc3cnc(Nc4ccc(NC5CCN(C)CC5)cc4)nc3n(CCN(C)S(C)(=O)=O)c2=O)C1.CC(=O)N1CCCCC1c1ccccc1-c1cc2cnc(Nc3ccc(N(C)C4CCCNC4)cc3)nc2n(Cc2ccccc2C(F)(F)F)c1=O.CCn1c(=O)c(-c2c(Cl)cc(C3CCN(C(C)=O)CC3)cc2Cl)cc2cnc(Nc3ccc(NC4CCCN(C)C4)cc3)nc21.CN1CCCC(Oc2ccc(Nc3ncc4cc(-c5ccc(C6CCN(S(C)(O)O)CC6)cc5)c(=O)n(C5CCN(S(C)(O)O)CC5)c4n3)cc2)C1
InChIInChI=1S/C40H42F3N7O2.C37H51N7O6S2.C34H39Cl2N7O2.C33H44N10O4S/c1-26(51)49-21-8-7-15-36(49)33-13-5-4-12-32(33)34-22-28-23-45-39(46-29-16-18-30(19-17-29)48(2)31-11-9-20-44-24-31)47-37(28)50(38(34)52)25-27-10-3-6-14-35(27)40(41,42)43;1-41-18-4-5-33(25-41)50-32-12-10-30(11-13-32)39-37-38-24-29-23-34(28-8-6-26(7-9-28)27-14-19-42(20-15-27)51(2,46)47)36(45)44(35(29)40-37)31-16-21-43(22-17-31)52(3,48)49;1-4-43-32-24(19-37-34(40-32)39-26-9-7-25(8-10-26)38-27-6-5-13-41(3)20-27)16-28(33(43)45)31-29(35)17-23(18-30(31)36)22-11-14-42(15-12-22)21(2)44;1-23(44)41-14-5-6-28(22-41)42-17-13-34-31(42)29-20-24-21-35-33(38-30(24)43(32(29)45)19-18-40(3)48(4,46)47)37-26-9-7-25(8-10-26)36-27-11-15-39(2)16-12-27/h3-6,10,12-14,16-19,22-23,31,36,44H,7-9,11,15,20-21,24-25H2,1-2H3,(H,45,46,47);6-13,23-24,27,31,33,46-49H,4-5,14-22,25H2,1-3H3,(H,38,39,40);7-10,16-19,22,27,38H,4-6,11-15,20H2,1-3H3,(H,37,39,40);7-10,13,17,20-21,27-28,36H,5-6,11-12,14-16,18-19,22H2,1-4H3,(H,34,35,37,38,45)/p+1
InChIKeyBKUXLBSNQNEZDX-UHFFFAOYSA-O
XLogP23.77
TPSA502.90 Ų
H-Bond Donors12
H-Bond Acceptors39
Rotatable Bonds34
Heavy Atoms197
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002790.30
LogP ≤ 523.77
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6-[4-(1-acetylpiperidin-4-yl)-2,6-dichlorophenyl]-8-ethyl-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[3-(1-acetylpiperidin-3-yl)-1H-imidazol-3-ium-2-yl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[2-(1-acetylpiperidin-2-yl)phenyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-6-[4-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]phenyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one with MolForge

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Related Compounds

6-[5-(1-acetylpiperidin-2-yl)-3-chloro-2-pyridinyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-(2,6-dichloro-4-cyclopropylphenyl)-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-2-[4-(4-methylmorpholin-2-yl)anilino]-6-[4-(1-methylsulfinylpiperidin-4-yl)-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;hydrate
CID 158501823
6-[2-(1-acetylpiperidin-3-yl)phenyl]-2-(4-morpholin-2-ylanilino)-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-(1-prop-1-en-2-ylpyrrolidin-2-yl)phenyl]-2-[4-(pyrrolidin-3-ylamino)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;methane;2-[4-(1-methylpiperidin-3-yl)anilino]-8-(2-morpholin-4-ylethyl)-6-[4-(2-prop-1-en-2-ylcyclohexyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;8-(oxan-4-ylmethyl)-6-[1-(1-prop-1-en-2-ylpiperidin-4-yl)imidazol-2-yl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one
CID 160723095
8-cyclopentyl-6-(2,6-dichloro-4-cyclopropylphenyl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-2-[4-(4-methylmorpholin-2-yl)anilino]-6-[4-(1-methylsulfanylpiperidin-4-yl)-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-6-[3-(1,2-oxazol-4-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(furan-3-yl)imidazol-2-yl]-8-(oxolan-3-yl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-(furan-2-yl)phenyl]-8-phenyl-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;dihydrate
CID 162151087
6-[5-[2-(dimethylamino)ethyl-methylidene-oxo-λ6-sulfanyl]-3-methyl-2-pyridinyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-(3,5-dimethyl-1-pyridin-4-ylsulfinylpyrazol-4-yl)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;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;molecular hydrogen;hydrate
CID 159545054
6-(1-cyclopentylimidazol-2-yl)-2-(4-piperazin-1-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-(4-pyridin-3-ylphenyl)-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-(2-pyridin-4-ylphenyl)-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2,6-dichloro-4-pyrrolidin-3-ylphenyl)-8-ethyl-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;methane
CID 162249893
6-(2,6-dichloro-4-pyrrolidin-3-ylphenyl)-8-ethyl-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 90213114
6-(2,6-dichloro-4-cyclopentylphenyl)-8-ethyl-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 157180833
6-(2,6-dichloro-4-piperidin-4-ylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one
CID 71249742
8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[4-pyridin-4-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one
CID 90210786
6-(2,6-dichloro-4-pyrrolidin-3-ylphenyl)-8-ethyl-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 71249838
2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-(2-piperidin-2-ylphenyl)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one
CID 70934288
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

Frequently Asked Questions

What is the IUPAC name of 6-[4-(1-acetylpiperidin-4-yl)-2,6-dichlorophenyl]-8-ethyl-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[3-(1-acetylpiperidin-3-yl)-1H-imidazol-3-ium-2-yl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[2-(1-acetylpiperidin-2-yl)phenyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-6-[4-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]phenyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-[4-(1-acetylpiperidin-4-yl)-2,6-dichlorophenyl]-8-ethyl-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[3-(1-acetylpiperidin-3-yl)-1H-imidazol-3-ium-2-yl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[2-(1-acetylpiperidin-2-yl)phenyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-6-[4-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]phenyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one (CID 158114185) is 6-[4-(1-acetylpiperidin-4-yl)-2,6-dichlorophenyl]-8-ethyl-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[3-(1-acetylpiperidin-3-yl)-1H-imidazol-3-ium-2-yl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[2-(1-acetylpiperidin-2-yl)phenyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-6-[4-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]phenyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-[4-(1-acetylpiperidin-4-yl)-2,6-dichlorophenyl]-8-ethyl-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[3-(1-acetylpiperidin-3-yl)-1H-imidazol-3-ium-2-yl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[2-(1-acetylpiperidin-2-yl)phenyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-6-[4-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]phenyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-[4-(1-acetylpiperidin-4-yl)-2,6-dichlorophenyl]-8-ethyl-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[3-(1-acetylpiperidin-3-yl)-1H-imidazol-3-ium-2-yl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[2-(1-acetylpiperidin-2-yl)phenyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-6-[4-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]phenyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one is CC(=O)N1CCCC([n+]2cc[nH]c2-c2cc3cnc(Nc4ccc(NC5CCN(C)CC5)cc4)nc3n(CCN(C)S(C)(=O)=O)c2=O)C1.CC(=O)N1CCCCC1c1ccccc1-c1cc2cnc(Nc3ccc(N(C)C4CCCNC4)cc3)nc2n(Cc2ccccc2C(F)(F)F)c1=O.CCn1c(=O)c(-c2c(Cl)cc(C3CCN(C(C)=O)CC3)cc2Cl)cc2cnc(Nc3ccc(NC4CCCN(C)C4)cc3)nc21.CN1CCCC(Oc2ccc(Nc3ncc4cc(-c5ccc(C6CCN(S(C)(O)O)CC6)cc5)c(=O)n(C5CCN(S(C)(O)O)CC5)c4n3)cc2)C1.
What is the InChIKey of 6-[4-(1-acetylpiperidin-4-yl)-2,6-dichlorophenyl]-8-ethyl-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[3-(1-acetylpiperidin-3-yl)-1H-imidazol-3-ium-2-yl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[2-(1-acetylpiperidin-2-yl)phenyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-6-[4-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]phenyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is BKUXLBSNQNEZDX-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H42F3N7O2.C37H51N7O6S2.C34H39Cl2N7O2.C33H44N10O4S/c1-26(51)49-21-8-7-15-36(49)33-13-5-4-12-32(33)34-22-28-23-45-39(46-29-16-18-30(19-17-29)48(2)31-11-9-20-44-24-31)47-37(28)50(38(34)52)25-27-10-3-6-14-35(27)40(41,42)43;1-41-18-4-5-33(25-41)50-32-12-10-30(11-13-32)39-37-38-24-29-23-34(28-8-6-26(7-9-28)27-14-19-42(20-15-27)51(2,46)47)36(45)44(35(29)40-37)31-16-21-43(22-17-31)52(3,48)49;1-4-43-32-24(19-37-34(40-32)39-26-9-7-25(8-10-26)38-27-6-5-13-41(3)20-27)16-28(33(43)45)31-29(35)17-23(18-30(31)36)22-11-14-42(15-12-22)21(2)44;1-23(44)41-14-5-6-28(22-41)42-17-13-34-31(42)29-20-24-21-35-33(38-30(24)43(32(29)45)19-18-40(3)48(4,46)47)37-26-9-7-25(8-10-26)36-27-11-15-39(2)16-12-27/h3-6,10,12-14,16-19,22-23,31,36,44H,7-9,11,15,20-21,24-25H2,1-2H3,(H,45,46,47);6-13,23-24,27,31,33,46-49H,4-5,14-22,25H2,1-3H3,(H,38,39,40);7-10,16-19,22,27,38H,4-6,11-15,20H2,1-3H3,(H,37,39,40);7-10,13,17,20-21,27-28,36H,5-6,11-12,14-16,18-19,22H2,1-4H3,(H,34,35,37,38,45)/p+1.
What are the key properties of 6-[4-(1-acetylpiperidin-4-yl)-2,6-dichlorophenyl]-8-ethyl-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[3-(1-acetylpiperidin-3-yl)-1H-imidazol-3-ium-2-yl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[2-(1-acetylpiperidin-2-yl)phenyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-6-[4-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]phenyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one?
6-[4-(1-acetylpiperidin-4-yl)-2,6-dichlorophenyl]-8-ethyl-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[3-(1-acetylpiperidin-3-yl)-1H-imidazol-3-ium-2-yl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[2-(1-acetylpiperidin-2-yl)phenyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-6-[4-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]phenyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2790.30 g/mol, XLogP of 23.77, 34 rotatable bonds, 12 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1-acetylpiperidin-4-yl)-2,6-dichlorophenyl]-8-ethyl-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[3-(1-acetylpiperidin-3-yl)-1H-imidazol-3-ium-2-yl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[2-(1-acetylpiperidin-2-yl)phenyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-6-[4-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]phenyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 158114185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).