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

C165H187ClF5N39O5S — CID 158009039

IUPAC2-[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
SMILESCCn1c(=O)c(-c2nc(C3CCCNC3)ncc2C)cc2cnc(Nc3ccc(N4CCN5CCCC5C4)cc3)nc21.CN1CCC(c2ccc(-c3cc4cnc(Nc5ccc(C6CCN(C)C6)cc5)nc4n(-c4ccccc4)c3=O)c(Cl)c2)CC1.Cc1ccc(-c2cc3cnc(Nc4ccc(C5CCNCC5)cc4)nc3n(CCN(C)C)c2=O)c(C2CCCN(C)C2)c1.Cc1nc(C2CCNCC2)ncc1-c1cc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(F)c3)nc2n(C(C)C)c1=O.O=c1c(-c2ccc(-c3nncs3)cc2F)cc2cnc(Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)nc2n1CC1CC1
InChIInChI=1S/C36H37ClN6O.C35H45N7O.C32H40FN9O.C32H39N9O.C30H26F4N8OS/c1-41-17-14-25(15-18-41)26-10-13-31(33(37)21-26)32-20-28-22-38-36(40-34(28)43(35(32)44)30-6-4-3-5-7-30)39-29-11-8-24(9-12-29)27-16-19-42(2)23-27;1-24-7-12-30(31(20-24)27-6-5-17-41(4)23-27)32-21-28-22-37-35(39-33(28)42(34(32)43)19-18-40(2)3)38-29-10-8-25(9-11-29)26-13-15-36-16-14-26;1-18(2)42-30-23(12-25(31(42)43)26-15-35-29(38-21(26)5)22-8-10-34-11-9-22)14-36-32(40-30)39-24-6-7-28(27(33)13-24)41-16-19(3)37-20(4)17-41;1-3-41-30-23(16-27(31(41)42)28-21(2)17-34-29(37-28)22-6-4-12-33-18-22)19-35-32(38-30)36-24-8-10-25(11-9-24)40-15-14-39-13-5-7-26(39)20-40;31-24-12-18(27-40-37-16-44-27)3-5-21(24)22-11-19-14-36-29(39-26(19)42(28(22)43)15-17-1-2-17)38-20-4-6-25(23(13-20)30(32,33)34)41-9-7-35-8-10-41/h3-13,20-22,25,27H,14-19,23H2,1-2H3,(H,38,39,40);7-12,20-22,26-27,36H,5-6,13-19,23H2,1-4H3,(H,37,38,39);6-7,12-15,18-20,22,34,37H,8-11,16-17H2,1-5H3,(H,36,39,40);8-11,16-17,19,22,26,33H,3-7,12-15,18,20H2,1-2H3,(H,35,36,38);3-6,11-14,16-17,35H,1-2,7-10,15H2,(H,36,38,39)/t;;19-,20+;;
InChIKeyFEQQLHCCTZIPKN-SSYLLYAGSA-N
MW2959.09 g/mol
LogP26.87
Rot. Bonds33

About 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

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 (PubChem CID 158009039) has the molecular formula C165H187ClF5N39O5S and a molecular weight of 2959.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID158009039
Molecular FormulaC165H187ClF5N39O5S
Molecular Weight2959.09 g/mol
Exact Mass2956.49
IUPAC Name2-[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
SMILESCCn1c(=O)c(-c2nc(C3CCCNC3)ncc2C)cc2cnc(Nc3ccc(N4CCN5CCCC5C4)cc3)nc21.CN1CCC(c2ccc(-c3cc4cnc(Nc5ccc(C6CCN(C)C6)cc5)nc4n(-c4ccccc4)c3=O)c(Cl)c2)CC1.Cc1ccc(-c2cc3cnc(Nc4ccc(C5CCNCC5)cc4)nc3n(CCN(C)C)c2=O)c(C2CCCN(C)C2)c1.Cc1nc(C2CCNCC2)ncc1-c1cc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(F)c3)nc2n(C(C)C)c1=O.O=c1c(-c2ccc(-c3nncs3)cc2F)cc2cnc(Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)nc2n1CC1CC1
InChIInChI=1S/C36H37ClN6O.C35H45N7O.C32H40FN9O.C32H39N9O.C30H26F4N8OS/c1-41-17-14-25(15-18-41)26-10-13-31(33(37)21-26)32-20-28-22-38-36(40-34(28)43(35(32)44)30-6-4-3-5-7-30)39-29-11-8-24(9-12-29)27-16-19-42(2)23-27;1-24-7-12-30(31(20-24)27-6-5-17-41(4)23-27)32-21-28-22-37-35(39-33(28)42(34(32)43)19-18-40(2)3)38-29-10-8-25(9-11-29)26-13-15-36-16-14-26;1-18(2)42-30-23(12-25(31(42)43)26-15-35-29(38-21(26)5)22-8-10-34-11-9-22)14-36-32(40-30)39-24-6-7-28(27(33)13-24)41-16-19(3)37-20(4)17-41;1-3-41-30-23(16-27(31(41)42)28-21(2)17-34-29(37-28)22-6-4-12-33-18-22)19-35-32(38-30)36-24-8-10-25(11-9-24)40-15-14-39-13-5-7-26(39)20-40;31-24-12-18(27-40-37-16-44-27)3-5-21(24)22-11-19-14-36-29(39-26(19)42(28(22)43)15-17-1-2-17)38-20-4-6-25(23(13-20)30(32,33)34)41-9-7-35-8-10-41/h3-13,20-22,25,27H,14-19,23H2,1-2H3,(H,38,39,40);7-12,20-22,26-27,36H,5-6,13-19,23H2,1-4H3,(H,37,38,39);6-7,12-15,18-20,22,34,37H,8-11,16-17H2,1-5H3,(H,36,39,40);8-11,16-17,19,22,26,33H,3-7,12-15,18,20H2,1-2H3,(H,35,36,38);3-6,11-14,16-17,35H,1-2,7-10,15H2,(H,36,38,39)/t;;19-,20+;;
InChIKeyFEQQLHCCTZIPKN-SSYLLYAGSA-N
XLogP26.87
TPSA462.46 Ų
H-Bond Donors10
H-Bond Acceptors45
Rotatable Bonds33
Heavy Atoms216
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002959.09
LogP ≤ 526.87
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1c(=O)c(-c2nc(C3CCCNC3)ncc2C)cc2cnc(Nc3ccc(N4CCN5CCCC5C4)cc3)nc21.CN1CCC(c2ccc(-c3cc4cnc(Nc5ccc(C6CCN(C)C6)cc5)nc4n(-c4ccccc4)c3=O)c(Cl)c2)CC1.Cc1ccc(-c2cc3cnc(Nc4ccc(C5CCNCC5)cc4)nc3n(CCN(C)C)c2=O)c(C2CCCN(C)C2)c1.Cc1nc(C2CCNCC2)ncc1-c1cc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(F)c3)nc2n(C(C)C)c1=O.O=c1c(-c2ccc(-c3nncs3)cc2F)cc2cnc(Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)nc2n1CC1CC1.
What is the InChIKey of 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?
The InChIKey is FEQQLHCCTZIPKN-SSYLLYAGSA-N. The full InChI is InChI=1S/C36H37ClN6O.C35H45N7O.C32H40FN9O.C32H39N9O.C30H26F4N8OS/c1-41-17-14-25(15-18-41)26-10-13-31(33(37)21-26)32-20-28-22-38-36(40-34(28)43(35(32)44)30-6-4-3-5-7-30)39-29-11-8-24(9-12-29)27-16-19-42(2)23-27;1-24-7-12-30(31(20-24)27-6-5-17-41(4)23-27)32-21-28-22-37-35(39-33(28)42(34(32)43)19-18-40(2)3)38-29-10-8-25(9-11-29)26-13-15-36-16-14-26;1-18(2)42-30-23(12-25(31(42)43)26-15-35-29(38-21(26)5)22-8-10-34-11-9-22)14-36-32(40-30)39-24-6-7-28(27(33)13-24)41-16-19(3)37-20(4)17-41;1-3-41-30-23(16-27(31(41)42)28-21(2)17-34-29(37-28)22-6-4-12-33-18-22)19-35-32(38-30)36-24-8-10-25(11-9-24)40-15-14-39-13-5-7-26(39)20-40;31-24-12-18(27-40-37-16-44-27)3-5-21(24)22-11-19-14-36-29(39-26(19)42(28(22)43)15-17-1-2-17)38-20-4-6-25(23(13-20)30(32,33)34)41-9-7-35-8-10-41/h3-13,20-22,25,27H,14-19,23H2,1-2H3,(H,38,39,40);7-12,20-22,26-27,36H,5-6,13-19,23H2,1-4H3,(H,37,38,39);6-7,12-15,18-20,22,34,37H,8-11,16-17H2,1-5H3,(H,36,39,40);8-11,16-17,19,22,26,33H,3-7,12-15,18,20H2,1-2H3,(H,35,36,38);3-6,11-14,16-17,35H,1-2,7-10,15H2,(H,36,38,39)/t;;19-,20+;;.
What are the key properties of 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?
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 has a molecular weight of 2959.09 g/mol, XLogP of 26.87, 33 rotatable bonds, 10 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158009039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).