2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[5-methyl-1-(5-methylthiophen-2-yl)imidazol-4-yl]-8-(2-morpholin-4-ylethyl)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;8-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-6-[4-methyl-6-(1-methylpiperidin-2-yl)-3-pyridinyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[3-methyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one

C144H174F7N33O9S3 — CID 160814064

IUPAC2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[5-methyl-1-(5-methylthiophen-2-yl)imidazol-4-yl]-8-(2-morpholin-4-ylethyl)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;8-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-6-[4-methyl-6-(1-methylpiperidin-2-yl)-3-pyridinyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[3-methyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCc1cc(C2CCCCN2C)ncc1-c1cc2cnc(Nc3ccc(C4CCNC4)cc3)nc2n(C2CCN(S(C)(O)O)CC2)c1=O.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.Cc1cc(C2CCN(C)CC2)cnc1-c1cc2cnc(Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)nc2n(Cc2ccccc2C(F)(F)F)c1=O.Cc1ccc(-n2cnc(-c3cc4cnc(Nc5ccc(N6CCN7CCCC7C6)cc5)nc4n(CCN4CCOCC4)c3=O)c2C)s1
InChIInChI=1S/C38H38F6N8O.C36H49FN8O3S.C35H41N9O2S.C35H46N8O3S/c1-23-17-26(24-9-13-50(2)14-10-24)20-46-33(23)29-18-27-21-47-36(48-28-7-8-32(31(19-28)38(42,43)44)51-15-11-45-12-16-51)49-34(27)52(35(29)53)22-25-5-3-4-6-30(25)37(39,40)41;1-23-16-26(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;1-24-5-10-31(47-24)44-23-37-32(25(44)2)30-20-26-21-36-35(39-33(26)43(34(30)45)15-12-40-16-18-46-19-17-40)38-27-6-8-28(9-7-27)42-14-13-41-11-3-4-29(41)22-42;1-23-18-31(32-6-4-5-15-41(32)2)37-22-30(23)29-19-26-21-38-35(39-27-9-7-24(8-10-27)25-11-14-36-20-25)40-33(26)43(34(29)44)28-12-16-42(17-13-28)47(3,45)46/h3-8,17-21,24,45H,9-16,22H2,1-2H3,(H,47,48,49);9-12,16-19,24-25,27,39,47-48H,7-8,13-15,20-22H2,1-6H3,(H,38,40,41);5-10,20-21,23,29H,3-4,11-19,22H2,1-2H3,(H,36,38,39);7-10,18-19,21-22,25,28,32,36,45-46H,4-6,11-17,20H2,1-3H3,(H,38,39,40)/t;24-,25+,27?;;
InChIKeySERDTROTULILLH-RQVAKVTBSA-N
MW2740.38 g/mol
LogP23.84
Rot. Bonds31

About 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[5-methyl-1-(5-methylthiophen-2-yl)imidazol-4-yl]-8-(2-morpholin-4-ylethyl)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;8-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-6-[4-methyl-6-(1-methylpiperidin-2-yl)-3-pyridinyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[3-methyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]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]-6-[5-methyl-1-(5-methylthiophen-2-yl)imidazol-4-yl]-8-(2-morpholin-4-ylethyl)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;8-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-6-[4-methyl-6-(1-methylpiperidin-2-yl)-3-pyridinyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[3-methyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 160814064) has the molecular formula C144H174F7N33O9S3 and a molecular weight of 2740.38 g/mol. Its IUPAC name is 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[5-methyl-1-(5-methylthiophen-2-yl)imidazol-4-yl]-8-(2-morpholin-4-ylethyl)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;8-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-6-[4-methyl-6-(1-methylpiperidin-2-yl)-3-pyridinyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[3-methyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]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]-6-[5-methyl-1-(5-methylthiophen-2-yl)imidazol-4-yl]-8-(2-morpholin-4-ylethyl)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;8-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-6-[4-methyl-6-(1-methylpiperidin-2-yl)-3-pyridinyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[3-methyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID160814064
Molecular FormulaC144H174F7N33O9S3
Molecular Weight2740.38 g/mol
Exact Mass2738.32
IUPAC Name2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[5-methyl-1-(5-methylthiophen-2-yl)imidazol-4-yl]-8-(2-morpholin-4-ylethyl)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;8-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-6-[4-methyl-6-(1-methylpiperidin-2-yl)-3-pyridinyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[3-methyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCc1cc(C2CCCCN2C)ncc1-c1cc2cnc(Nc3ccc(C4CCNC4)cc3)nc2n(C2CCN(S(C)(O)O)CC2)c1=O.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.Cc1cc(C2CCN(C)CC2)cnc1-c1cc2cnc(Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)nc2n(Cc2ccccc2C(F)(F)F)c1=O.Cc1ccc(-n2cnc(-c3cc4cnc(Nc5ccc(N6CCN7CCCC7C6)cc5)nc4n(CCN4CCOCC4)c3=O)c2C)s1
InChIInChI=1S/C38H38F6N8O.C36H49FN8O3S.C35H41N9O2S.C35H46N8O3S/c1-23-17-26(24-9-13-50(2)14-10-24)20-46-33(23)29-18-27-21-47-36(48-28-7-8-32(31(19-28)38(42,43)44)51-15-11-45-12-16-51)49-34(27)52(35(29)53)22-25-5-3-4-6-30(25)37(39,40)41;1-23-16-26(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;1-24-5-10-31(47-24)44-23-37-32(25(44)2)30-20-26-21-36-35(39-33(26)43(34(30)45)15-12-40-16-18-46-19-17-40)38-27-6-8-28(9-7-27)42-14-13-41-11-3-4-29(41)22-42;1-23-18-31(32-6-4-5-15-41(32)2)37-22-30(23)29-19-26-21-38-35(39-27-9-7-24(8-10-27)25-11-14-36-20-25)40-33(26)43(34(29)44)28-12-16-42(17-13-28)47(3,45)46/h3-8,17-21,24,45H,9-16,22H2,1-2H3,(H,47,48,49);9-12,16-19,24-25,27,39,47-48H,7-8,13-15,20-22H2,1-6H3,(H,38,40,41);5-10,20-21,23,29H,3-4,11-19,22H2,1-2H3,(H,36,38,39);7-10,18-19,21-22,25,28,32,36,45-46H,4-6,11-17,20H2,1-3H3,(H,38,39,40)/t;24-,25+,27?;;
InChIKeySERDTROTULILLH-RQVAKVTBSA-N
XLogP23.84
TPSA441.48 Ų
H-Bond Donors11
H-Bond Acceptors43
Rotatable Bonds31
Heavy Atoms196
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002740.38
LogP ≤ 523.84
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1043

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]-6-[5-methyl-1-(5-methylthiophen-2-yl)imidazol-4-yl]-8-(2-morpholin-4-ylethyl)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;8-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-6-[4-methyl-6-(1-methylpiperidin-2-yl)-3-pyridinyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[3-methyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one with MolForge

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Related Compounds

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]-6-[5-methyl-1-(5-methylthiophen-2-yl)imidazol-4-yl]-8-(2-morpholin-4-ylethyl)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;8-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-6-[4-methyl-6-(1-methylpiperidin-2-yl)-3-pyridinyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[3-methyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]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]-6-[5-methyl-1-(5-methylthiophen-2-yl)imidazol-4-yl]-8-(2-morpholin-4-ylethyl)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;8-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-6-[4-methyl-6-(1-methylpiperidin-2-yl)-3-pyridinyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[3-methyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one (CID 160814064) is 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[5-methyl-1-(5-methylthiophen-2-yl)imidazol-4-yl]-8-(2-morpholin-4-ylethyl)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;8-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-6-[4-methyl-6-(1-methylpiperidin-2-yl)-3-pyridinyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[3-methyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]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]-6-[5-methyl-1-(5-methylthiophen-2-yl)imidazol-4-yl]-8-(2-morpholin-4-ylethyl)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;8-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-6-[4-methyl-6-(1-methylpiperidin-2-yl)-3-pyridinyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[3-methyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]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]-6-[5-methyl-1-(5-methylthiophen-2-yl)imidazol-4-yl]-8-(2-morpholin-4-ylethyl)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;8-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-6-[4-methyl-6-(1-methylpiperidin-2-yl)-3-pyridinyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[3-methyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one is Cc1cc(C2CCCCN2C)ncc1-c1cc2cnc(Nc3ccc(C4CCNC4)cc3)nc2n(C2CCN(S(C)(O)O)CC2)c1=O.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.Cc1cc(C2CCN(C)CC2)cnc1-c1cc2cnc(Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)nc2n(Cc2ccccc2C(F)(F)F)c1=O.Cc1ccc(-n2cnc(-c3cc4cnc(Nc5ccc(N6CCN7CCCC7C6)cc5)nc4n(CCN4CCOCC4)c3=O)c2C)s1.
What is the InChIKey of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[5-methyl-1-(5-methylthiophen-2-yl)imidazol-4-yl]-8-(2-morpholin-4-ylethyl)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;8-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-6-[4-methyl-6-(1-methylpiperidin-2-yl)-3-pyridinyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[3-methyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is SERDTROTULILLH-RQVAKVTBSA-N. The full InChI is InChI=1S/C38H38F6N8O.C36H49FN8O3S.C35H41N9O2S.C35H46N8O3S/c1-23-17-26(24-9-13-50(2)14-10-24)20-46-33(23)29-18-27-21-47-36(48-28-7-8-32(31(19-28)38(42,43)44)51-15-11-45-12-16-51)49-34(27)52(35(29)53)22-25-5-3-4-6-30(25)37(39,40)41;1-23-16-26(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;1-24-5-10-31(47-24)44-23-37-32(25(44)2)30-20-26-21-36-35(39-33(26)43(34(30)45)15-12-40-16-18-46-19-17-40)38-27-6-8-28(9-7-27)42-14-13-41-11-3-4-29(41)22-42;1-23-18-31(32-6-4-5-15-41(32)2)37-22-30(23)29-19-26-21-38-35(39-27-9-7-24(8-10-27)25-11-14-36-20-25)40-33(26)43(34(29)44)28-12-16-42(17-13-28)47(3,45)46/h3-8,17-21,24,45H,9-16,22H2,1-2H3,(H,47,48,49);9-12,16-19,24-25,27,39,47-48H,7-8,13-15,20-22H2,1-6H3,(H,38,40,41);5-10,20-21,23,29H,3-4,11-19,22H2,1-2H3,(H,36,38,39);7-10,18-19,21-22,25,28,32,36,45-46H,4-6,11-17,20H2,1-3H3,(H,38,39,40)/t;24-,25+,27?;;.
What are the key properties of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[5-methyl-1-(5-methylthiophen-2-yl)imidazol-4-yl]-8-(2-morpholin-4-ylethyl)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;8-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-6-[4-methyl-6-(1-methylpiperidin-2-yl)-3-pyridinyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[3-methyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]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]-6-[5-methyl-1-(5-methylthiophen-2-yl)imidazol-4-yl]-8-(2-morpholin-4-ylethyl)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;8-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-6-[4-methyl-6-(1-methylpiperidin-2-yl)-3-pyridinyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[3-methyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2740.38 g/mol, XLogP of 23.84, 31 rotatable bonds, 11 hydrogen bond donors, and 43 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]-6-[5-methyl-1-(5-methylthiophen-2-yl)imidazol-4-yl]-8-(2-morpholin-4-ylethyl)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;8-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-6-[4-methyl-6-(1-methylpiperidin-2-yl)-3-pyridinyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[3-methyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 160814064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).