2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-(cyclopropylmethyl)-6-[4-methyl-2-(1-methylpyrrol-2-yl)-3H-pyrrol-5-yl]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1-methylpyrrol-2-yl)phenyl]-8-(oxolan-3-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(3,5-dimethyl-1-pyridin-4-ylpyrazol-4-yl)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-2-(3-fluoro-4-piperazin-1-ylanilino)-6-[4-methyl-2-(2-methylpyrazol-3-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(2-fluoro-4-pyridin-3-ylphenyl)pyrido[2,3-d]pyrimidin-7-one

C161H165Cl2F6N39O6 — CID 159302190

IUPAC2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-(cyclopropylmethyl)-6-[4-methyl-2-(1-methylpyrrol-2-yl)-3H-pyrrol-5-yl]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1-methylpyrrol-2-yl)phenyl]-8-(oxolan-3-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(3,5-dimethyl-1-pyridin-4-ylpyrazol-4-yl)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-2-(3-fluoro-4-piperazin-1-ylanilino)-6-[4-methyl-2-(2-methylpyrazol-3-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(2-fluoro-4-pyridin-3-ylphenyl)pyrido[2,3-d]pyrimidin-7-one
SMILESCC1=C(c2cc3cnc(Nc4ccc(N5CCN6CCCC6C5)cc4)nc3n(CC3CC3)c2=O)N=C(c2cccn2C)C1.CCn1c(=O)c(-c2ccc(-c3cccnc3)cc2F)cc2cnc(Nc3ccc(N4CCNCC4C)c(F)c3)nc21.Cc1ccc(-c2cc3cnc(Nc4ccc(N5CCNCC5)c(F)c4)nc3n(C3CCCC3)c2=O)c(-c2ccnn2C)c1.Cc1nn(-c2ccncc2)c(C)c1-c1cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc2n(C(C)C)c1=O.Cn1cccc1-c1ccc(-c2cc3cnc(Nc4ccc(N5CCNCC5)c(C(F)(F)F)c4)nc3n(C3CCOC3)c2=O)c(Cl)c1
InChIInChI=1S/C34H38N8O.C33H31ClF3N7O2.C33H35FN8O.C31H29F2N7O.C30H32ClN9O/c1-22-17-29(30-6-4-13-39(30)2)37-31(22)28-18-24-19-35-34(38-32(24)42(33(28)43)20-23-7-8-23)36-25-9-11-26(12-10-25)41-16-15-40-14-3-5-27(40)21-41;1-42-11-2-3-28(42)20-4-6-24(27(34)16-20)25-15-21-18-39-32(41-30(21)44(31(25)45)23-8-14-46-19-23)40-22-5-7-29(26(17-22)33(35,36)37)43-12-9-38-10-13-43;1-21-7-9-25(26(17-21)29-11-12-37-40(29)2)27-18-22-20-36-33(39-31(22)42(32(27)43)24-5-3-4-6-24)38-23-8-10-30(28(34)19-23)41-15-13-35-14-16-41;1-3-39-29-22(13-25(30(39)41)24-8-6-20(14-26(24)32)21-5-4-10-34-17-21)18-36-31(38-29)37-23-7-9-28(27(33)15-23)40-12-11-35-16-19(40)2;1-18(2)39-28-21(15-24(29(39)41)27-19(3)37-40(20(27)4)23-7-9-32-10-8-23)17-34-30(36-28)35-22-5-6-26(25(31)16-22)38-13-11-33-12-14-38/h4,6,9-13,18-19,23,27H,3,5,7-8,14-17,20-21H2,1-2H3,(H,35,36,38);2-7,11,15-18,23,38H,8-10,12-14,19H2,1H3,(H,39,40,41);7-12,17-20,24,35H,3-6,13-16H2,1-2H3,(H,36,38,39);4-10,13-15,17-19,35H,3,11-12,16H2,1-2H3,(H,36,37,38);5-10,15-18,33H,11-14H2,1-4H3,(H,34,35,36)
InChIKeyLBLYAHQTTMLBDU-UHFFFAOYSA-N
MW2927.25 g/mol
LogP27.42
Rot. Bonds31

About 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-(cyclopropylmethyl)-6-[4-methyl-2-(1-methylpyrrol-2-yl)-3H-pyrrol-5-yl]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1-methylpyrrol-2-yl)phenyl]-8-(oxolan-3-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(3,5-dimethyl-1-pyridin-4-ylpyrazol-4-yl)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-2-(3-fluoro-4-piperazin-1-ylanilino)-6-[4-methyl-2-(2-methylpyrazol-3-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(2-fluoro-4-pyridin-3-ylphenyl)pyrido[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-(cyclopropylmethyl)-6-[4-methyl-2-(1-methylpyrrol-2-yl)-3H-pyrrol-5-yl]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1-methylpyrrol-2-yl)phenyl]-8-(oxolan-3-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(3,5-dimethyl-1-pyridin-4-ylpyrazol-4-yl)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-2-(3-fluoro-4-piperazin-1-ylanilino)-6-[4-methyl-2-(2-methylpyrazol-3-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(2-fluoro-4-pyridin-3-ylphenyl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 159302190) has the molecular formula C161H165Cl2F6N39O6 and a molecular weight of 2927.25 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-(cyclopropylmethyl)-6-[4-methyl-2-(1-methylpyrrol-2-yl)-3H-pyrrol-5-yl]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1-methylpyrrol-2-yl)phenyl]-8-(oxolan-3-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(3,5-dimethyl-1-pyridin-4-ylpyrazol-4-yl)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-2-(3-fluoro-4-piperazin-1-ylanilino)-6-[4-methyl-2-(2-methylpyrazol-3-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(2-fluoro-4-pyridin-3-ylphenyl)pyrido[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-(cyclopropylmethyl)-6-[4-methyl-2-(1-methylpyrrol-2-yl)-3H-pyrrol-5-yl]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1-methylpyrrol-2-yl)phenyl]-8-(oxolan-3-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(3,5-dimethyl-1-pyridin-4-ylpyrazol-4-yl)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-2-(3-fluoro-4-piperazin-1-ylanilino)-6-[4-methyl-2-(2-methylpyrazol-3-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(2-fluoro-4-pyridin-3-ylphenyl)pyrido[2,3-d]pyrimidin-7-one
PubChem CID159302190
Molecular FormulaC161H165Cl2F6N39O6
Molecular Weight2927.25 g/mol
Exact Mass2924.31
IUPAC Name2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-(cyclopropylmethyl)-6-[4-methyl-2-(1-methylpyrrol-2-yl)-3H-pyrrol-5-yl]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1-methylpyrrol-2-yl)phenyl]-8-(oxolan-3-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(3,5-dimethyl-1-pyridin-4-ylpyrazol-4-yl)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-2-(3-fluoro-4-piperazin-1-ylanilino)-6-[4-methyl-2-(2-methylpyrazol-3-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(2-fluoro-4-pyridin-3-ylphenyl)pyrido[2,3-d]pyrimidin-7-one
SMILESCC1=C(c2cc3cnc(Nc4ccc(N5CCN6CCCC6C5)cc4)nc3n(CC3CC3)c2=O)N=C(c2cccn2C)C1.CCn1c(=O)c(-c2ccc(-c3cccnc3)cc2F)cc2cnc(Nc3ccc(N4CCNCC4C)c(F)c3)nc21.Cc1ccc(-c2cc3cnc(Nc4ccc(N5CCNCC5)c(F)c4)nc3n(C3CCCC3)c2=O)c(-c2ccnn2C)c1.Cc1nn(-c2ccncc2)c(C)c1-c1cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc2n(C(C)C)c1=O.Cn1cccc1-c1ccc(-c2cc3cnc(Nc4ccc(N5CCNCC5)c(C(F)(F)F)c4)nc3n(C3CCOC3)c2=O)c(Cl)c1
InChIInChI=1S/C34H38N8O.C33H31ClF3N7O2.C33H35FN8O.C31H29F2N7O.C30H32ClN9O/c1-22-17-29(30-6-4-13-39(30)2)37-31(22)28-18-24-19-35-34(38-32(24)42(33(28)43)20-23-7-8-23)36-25-9-11-26(12-10-25)41-16-15-40-14-3-5-27(40)21-41;1-42-11-2-3-28(42)20-4-6-24(27(34)16-20)25-15-21-18-39-32(41-30(21)44(31(25)45)23-8-14-46-19-23)40-22-5-7-29(26(17-22)33(35,36)37)43-12-9-38-10-13-43;1-21-7-9-25(26(17-21)29-11-12-37-40(29)2)27-18-22-20-36-33(39-31(22)42(32(27)43)24-5-3-4-6-24)38-23-8-10-30(28(34)19-23)41-15-13-35-14-16-41;1-3-39-29-22(13-25(30(39)41)24-8-6-20(14-26(24)32)21-5-4-10-34-17-21)18-36-31(38-29)37-23-7-9-28(27(33)15-23)40-12-11-35-16-19(40)2;1-18(2)39-28-21(15-24(29(39)41)27-19(3)37-40(20(27)4)23-7-9-32-10-8-23)17-34-30(36-28)35-22-5-6-26(25(31)16-22)38-13-11-33-12-14-38/h4,6,9-13,18-19,23,27H,3,5,7-8,14-17,20-21H2,1-2H3,(H,35,36,38);2-7,11,15-18,23,38H,8-10,12-14,19H2,1H3,(H,39,40,41);7-12,17-20,24,35H,3-6,13-16H2,1-2H3,(H,36,38,39);4-10,13-15,17-19,35H,3,11-12,16H2,1-2H3,(H,36,37,38);5-10,15-18,33H,11-14H2,1-4H3,(H,34,35,36)
InChIKeyLBLYAHQTTMLBDU-UHFFFAOYSA-N
XLogP27.42
TPSA459.48 Ų
H-Bond Donors9
H-Bond Acceptors45
Rotatable Bonds31
Heavy Atoms214
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002927.25
LogP ≤ 527.42
H-Bond Donors ≤ 59
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-(cyclopropylmethyl)-6-[4-methyl-2-(1-methylpyrrol-2-yl)-3H-pyrrol-5-yl]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1-methylpyrrol-2-yl)phenyl]-8-(oxolan-3-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(3,5-dimethyl-1-pyridin-4-ylpyrazol-4-yl)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-2-(3-fluoro-4-piperazin-1-ylanilino)-6-[4-methyl-2-(2-methylpyrazol-3-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(2-fluoro-4-pyridin-3-ylphenyl)pyrido[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-(cyclopropylmethyl)-6-[4-methyl-2-(1-methylpyrrol-2-yl)-3H-pyrrol-5-yl]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1-methylpyrrol-2-yl)phenyl]-8-(oxolan-3-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(3,5-dimethyl-1-pyridin-4-ylpyrazol-4-yl)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-2-(3-fluoro-4-piperazin-1-ylanilino)-6-[4-methyl-2-(2-methylpyrazol-3-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(2-fluoro-4-pyridin-3-ylphenyl)pyrido[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-(cyclopropylmethyl)-6-[4-methyl-2-(1-methylpyrrol-2-yl)-3H-pyrrol-5-yl]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1-methylpyrrol-2-yl)phenyl]-8-(oxolan-3-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(3,5-dimethyl-1-pyridin-4-ylpyrazol-4-yl)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-2-(3-fluoro-4-piperazin-1-ylanilino)-6-[4-methyl-2-(2-methylpyrazol-3-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(2-fluoro-4-pyridin-3-ylphenyl)pyrido[2,3-d]pyrimidin-7-one (CID 159302190) is 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-(cyclopropylmethyl)-6-[4-methyl-2-(1-methylpyrrol-2-yl)-3H-pyrrol-5-yl]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1-methylpyrrol-2-yl)phenyl]-8-(oxolan-3-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(3,5-dimethyl-1-pyridin-4-ylpyrazol-4-yl)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-2-(3-fluoro-4-piperazin-1-ylanilino)-6-[4-methyl-2-(2-methylpyrazol-3-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(2-fluoro-4-pyridin-3-ylphenyl)pyrido[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-(cyclopropylmethyl)-6-[4-methyl-2-(1-methylpyrrol-2-yl)-3H-pyrrol-5-yl]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1-methylpyrrol-2-yl)phenyl]-8-(oxolan-3-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(3,5-dimethyl-1-pyridin-4-ylpyrazol-4-yl)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-2-(3-fluoro-4-piperazin-1-ylanilino)-6-[4-methyl-2-(2-methylpyrazol-3-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(2-fluoro-4-pyridin-3-ylphenyl)pyrido[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-(cyclopropylmethyl)-6-[4-methyl-2-(1-methylpyrrol-2-yl)-3H-pyrrol-5-yl]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1-methylpyrrol-2-yl)phenyl]-8-(oxolan-3-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(3,5-dimethyl-1-pyridin-4-ylpyrazol-4-yl)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-2-(3-fluoro-4-piperazin-1-ylanilino)-6-[4-methyl-2-(2-methylpyrazol-3-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(2-fluoro-4-pyridin-3-ylphenyl)pyrido[2,3-d]pyrimidin-7-one is CC1=C(c2cc3cnc(Nc4ccc(N5CCN6CCCC6C5)cc4)nc3n(CC3CC3)c2=O)N=C(c2cccn2C)C1.CCn1c(=O)c(-c2ccc(-c3cccnc3)cc2F)cc2cnc(Nc3ccc(N4CCNCC4C)c(F)c3)nc21.Cc1ccc(-c2cc3cnc(Nc4ccc(N5CCNCC5)c(F)c4)nc3n(C3CCCC3)c2=O)c(-c2ccnn2C)c1.Cc1nn(-c2ccncc2)c(C)c1-c1cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc2n(C(C)C)c1=O.Cn1cccc1-c1ccc(-c2cc3cnc(Nc4ccc(N5CCNCC5)c(C(F)(F)F)c4)nc3n(C3CCOC3)c2=O)c(Cl)c1.
What is the InChIKey of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-(cyclopropylmethyl)-6-[4-methyl-2-(1-methylpyrrol-2-yl)-3H-pyrrol-5-yl]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1-methylpyrrol-2-yl)phenyl]-8-(oxolan-3-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(3,5-dimethyl-1-pyridin-4-ylpyrazol-4-yl)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-2-(3-fluoro-4-piperazin-1-ylanilino)-6-[4-methyl-2-(2-methylpyrazol-3-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(2-fluoro-4-pyridin-3-ylphenyl)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is LBLYAHQTTMLBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N8O.C33H31ClF3N7O2.C33H35FN8O.C31H29F2N7O.C30H32ClN9O/c1-22-17-29(30-6-4-13-39(30)2)37-31(22)28-18-24-19-35-34(38-32(24)42(33(28)43)20-23-7-8-23)36-25-9-11-26(12-10-25)41-16-15-40-14-3-5-27(40)21-41;1-42-11-2-3-28(42)20-4-6-24(27(34)16-20)25-15-21-18-39-32(41-30(21)44(31(25)45)23-8-14-46-19-23)40-22-5-7-29(26(17-22)33(35,36)37)43-12-9-38-10-13-43;1-21-7-9-25(26(17-21)29-11-12-37-40(29)2)27-18-22-20-36-33(39-31(22)42(32(27)43)24-5-3-4-6-24)38-23-8-10-30(28(34)19-23)41-15-13-35-14-16-41;1-3-39-29-22(13-25(30(39)41)24-8-6-20(14-26(24)32)21-5-4-10-34-17-21)18-36-31(38-29)37-23-7-9-28(27(33)15-23)40-12-11-35-16-19(40)2;1-18(2)39-28-21(15-24(29(39)41)27-19(3)37-40(20(27)4)23-7-9-32-10-8-23)17-34-30(36-28)35-22-5-6-26(25(31)16-22)38-13-11-33-12-14-38/h4,6,9-13,18-19,23,27H,3,5,7-8,14-17,20-21H2,1-2H3,(H,35,36,38);2-7,11,15-18,23,38H,8-10,12-14,19H2,1H3,(H,39,40,41);7-12,17-20,24,35H,3-6,13-16H2,1-2H3,(H,36,38,39);4-10,13-15,17-19,35H,3,11-12,16H2,1-2H3,(H,36,37,38);5-10,15-18,33H,11-14H2,1-4H3,(H,34,35,36).
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-(cyclopropylmethyl)-6-[4-methyl-2-(1-methylpyrrol-2-yl)-3H-pyrrol-5-yl]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1-methylpyrrol-2-yl)phenyl]-8-(oxolan-3-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(3,5-dimethyl-1-pyridin-4-ylpyrazol-4-yl)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-2-(3-fluoro-4-piperazin-1-ylanilino)-6-[4-methyl-2-(2-methylpyrazol-3-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(2-fluoro-4-pyridin-3-ylphenyl)pyrido[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-(cyclopropylmethyl)-6-[4-methyl-2-(1-methylpyrrol-2-yl)-3H-pyrrol-5-yl]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1-methylpyrrol-2-yl)phenyl]-8-(oxolan-3-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(3,5-dimethyl-1-pyridin-4-ylpyrazol-4-yl)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-2-(3-fluoro-4-piperazin-1-ylanilino)-6-[4-methyl-2-(2-methylpyrazol-3-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(2-fluoro-4-pyridin-3-ylphenyl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2927.25 g/mol, XLogP of 27.42, 31 rotatable bonds, 9 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-(cyclopropylmethyl)-6-[4-methyl-2-(1-methylpyrrol-2-yl)-3H-pyrrol-5-yl]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1-methylpyrrol-2-yl)phenyl]-8-(oxolan-3-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(3,5-dimethyl-1-pyridin-4-ylpyrazol-4-yl)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-2-(3-fluoro-4-piperazin-1-ylanilino)-6-[4-methyl-2-(2-methylpyrazol-3-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(2-fluoro-4-pyridin-3-ylphenyl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 159302190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).