2-[[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]methyl]-8-[(4-cyclopentylsulfonyl-1,3-thiazol-5-yl)methyl]-6-(2-methylphenoxy)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[[5-(2-methoxyethylsulfinyl)-1,3-thiazol-4-yl]methyl]-6-(N-methylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[[2-[2-(dimethylamino)ethylsulfinyl]-6-fluorophenyl]methyl]-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one

C105H118ClF2N21O10S5 — CID 158007486

About 2-[[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]methyl]-8-[(4-cyclopentylsulfonyl-1,3-thiazol-5-yl)methyl]-6-(2-methylphenoxy)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[[5-(2-methoxyethylsulfinyl)-1,3-thiazol-4-yl]methyl]-6-(N-methylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[[2-[2-(dimethylamino)ethylsulfinyl]-6-fluorophenyl]methyl]-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one

2-[[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]methyl]-8-[(4-cyclopentylsulfonyl-1,3-thiazol-5-yl)methyl]-6-(2-methylphenoxy)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[[5-(2-methoxyethylsulfinyl)-1,3-thiazol-4-yl]methyl]-6-(N-methylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[[2-[2-(dimethylamino)ethylsulfinyl]-6-fluorophenyl]methyl]-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 158007486) has the molecular formula C105H118ClF2N21O10S5 and a molecular weight of 2068.02 g/mol. Its IUPAC name is 2-[[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]methyl]-8-[(4-cyclopentylsulfonyl-1,3-thiazol-5-yl)methyl]-6-(2-methylphenoxy)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[[5-(2-methoxyethylsulfinyl)-1,3-thiazol-4-yl]methyl]-6-(N-methylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[[2-[2-(dimethylamino)ethylsulfinyl]-6-fluorophenyl]methyl]-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-[[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]methyl]-8-[(4-cyclopentylsulfonyl-1,3-thiazol-5-yl)methyl]-6-(2-methylphenoxy)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[[5-(2-methoxyethylsulfinyl)-1,3-thiazol-4-yl]methyl]-6-(N-methylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[[2-[2-(dimethylamino)ethylsulfinyl]-6-fluorophenyl]methyl]-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 158007486
• Molecular Formula: C105H118ClF2N21O10S5
• Molecular Weight: 2068.02 g/mol
• Exact Mass: 2065.76
• IUPAC Name: 2-[[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]methyl]-8-[(4-cyclopentylsulfonyl-1,3-thiazol-5-yl)methyl]-6-(2-methylphenoxy)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[[5-(2-methoxyethylsulfinyl)-1,3-thiazol-4-yl]methyl]-6-(N-methylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[[2-[2-(dimethylamino)ethylsulfinyl]-6-fluorophenyl]methyl]-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=C(c1cc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(F)c3)nc2n(Cc2c(F)cccc2S(=O)CCN(C)C)c1=O)C1CCOCC1.COCCS(=O)c1scnc1Cn1c(=O)c(N(C)c2ccccc2)cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc21.Cc1ccccc1Oc1cc2cnc(Cc3ccc(N4CCN5CCCC5C4)cc3)nc2n(Cc2scnc2S(=O)(=O)C2CCCC2)c1=O
• InChI: InChI=1S/C37H45F2N7O3S.C37H40N6O4S2.C31H33ClN8O3S2/c1-23-20-45(21-24(2)41-23)33-10-9-28(18-32(33)39)42-37-40-19-27-17-29(25(3)26-11-14-49-15-12-26)36(47)46(35(27)43-37)22-30-31(38)7-6-8-34(30)50(48)16-13-44(4)5;1-25-7-2-5-11-31(25)47-32-20-27-21-38-34(19-26-12-14-28(15-13-26)42-18-17-41-16-6-8-29(41)22-42)40-35(27)43(37(32)44)23-33-36(39-24-48-33)49(45,46)30-9-3-4-10-30;1-38(23-6-4-3-5-7-23)27-16-21-18-34-31(36-22-8-9-26(24(32)17-22)39-12-10-33-11-13-39)37-28(21)40(29(27)41)19-25-30(44-20-35-25)45(42)15-14-43-2/h6-10,17-19,23-24,26,41H,3,11-16,20-22H2,1-2,4-5H3,(H,40,42,43);2,5,7,11-15,20-21,24,29-30H,3-4,6,8-10,16-19,22-23H2,1H3;3-9,16-18,20,33H,10-15,19H2,1-2H3,(H,34,36,37)/t23-,24+,50?
• InChIKey: FELXQQZYAFHARC-GMSRTOAYSA-N
• XLogP: 15.77
• TPSA: 332.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 33
• Rotatable Bonds: 31
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2068.02
LogP ≤ 5	15.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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)phenyl]methyl]-8-[(4-cyclopentylsulfonyl-1,3-thiazol-5-yl)methyl]-6-(2-methylphenoxy)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[[5-(2-methoxyethylsulfinyl)-1,3-thiazol-4-yl]methyl]-6-(N-methylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[[2-[2-(dimethylamino)ethylsulfinyl]-6-fluorophenyl]methyl]-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[1-(oxan-4-yl)ethenyl]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)phenyl]methyl]-8-[(4-cyclopentylsulfonyl-1,3-thiazol-5-yl)methyl]-6-(2-methylphenoxy)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[[5-(2-methoxyethylsulfinyl)-1,3-thiazol-4-yl]methyl]-6-(N-methylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[[2-[2-(dimethylamino)ethylsulfinyl]-6-fluorophenyl]methyl]-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one (CID 158007486) is 2-[[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]methyl]-8-[(4-cyclopentylsulfonyl-1,3-thiazol-5-yl)methyl]-6-(2-methylphenoxy)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[[5-(2-methoxyethylsulfinyl)-1,3-thiazol-4-yl]methyl]-6-(N-methylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[[2-[2-(dimethylamino)ethylsulfinyl]-6-fluorophenyl]methyl]-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[1-(oxan-4-yl)ethenyl]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)phenyl]methyl]-8-[(4-cyclopentylsulfonyl-1,3-thiazol-5-yl)methyl]-6-(2-methylphenoxy)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[[5-(2-methoxyethylsulfinyl)-1,3-thiazol-4-yl]methyl]-6-(N-methylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[[2-[2-(dimethylamino)ethylsulfinyl]-6-fluorophenyl]methyl]-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[1-(oxan-4-yl)ethenyl]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)phenyl]methyl]-8-[(4-cyclopentylsulfonyl-1,3-thiazol-5-yl)methyl]-6-(2-methylphenoxy)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[[5-(2-methoxyethylsulfinyl)-1,3-thiazol-4-yl]methyl]-6-(N-methylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[[2-[2-(dimethylamino)ethylsulfinyl]-6-fluorophenyl]methyl]-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one is C=C(c1cc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(F)c3)nc2n(Cc2c(F)cccc2S(=O)CCN(C)C)c1=O)C1CCOCC1.COCCS(=O)c1scnc1Cn1c(=O)c(N(C)c2ccccc2)cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc21.Cc1ccccc1Oc1cc2cnc(Cc3ccc(N4CCN5CCCC5C4)cc3)nc2n(Cc2scnc2S(=O)(=O)C2CCCC2)c1=O.

What is the InChIKey of 2-[[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]methyl]-8-[(4-cyclopentylsulfonyl-1,3-thiazol-5-yl)methyl]-6-(2-methylphenoxy)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[[5-(2-methoxyethylsulfinyl)-1,3-thiazol-4-yl]methyl]-6-(N-methylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[[2-[2-(dimethylamino)ethylsulfinyl]-6-fluorophenyl]methyl]-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is FELXQQZYAFHARC-GMSRTOAYSA-N. The full InChI is InChI=1S/C37H45F2N7O3S.C37H40N6O4S2.C31H33ClN8O3S2/c1-23-20-45(21-24(2)41-23)33-10-9-28(18-32(33)39)42-37-40-19-27-17-29(25(3)26-11-14-49-15-12-26)36(47)46(35(27)43-37)22-30-31(38)7-6-8-34(30)50(48)16-13-44(4)5;1-25-7-2-5-11-31(25)47-32-20-27-21-38-34(19-26-12-14-28(15-13-26)42-18-17-41-16-6-8-29(41)22-42)40-35(27)43(37(32)44)23-33-36(39-24-48-33)49(45,46)30-9-3-4-10-30;1-38(23-6-4-3-5-7-23)27-16-21-18-34-31(36-22-8-9-26(24(32)17-22)39-12-10-33-11-13-39)37-28(21)40(29(27)41)19-25-30(44-20-35-25)45(42)15-14-43-2/h6-10,17-19,23-24,26,41H,3,11-16,20-22H2,1-2,4-5H3,(H,40,42,43);2,5,7,11-15,20-21,24,29-30H,3-4,6,8-10,16-19,22-23H2,1H3;3-9,16-18,20,33H,10-15,19H2,1-2H3,(H,34,36,37)/t23-,24+,50?;;.

What are the key properties of 2-[[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]methyl]-8-[(4-cyclopentylsulfonyl-1,3-thiazol-5-yl)methyl]-6-(2-methylphenoxy)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[[5-(2-methoxyethylsulfinyl)-1,3-thiazol-4-yl]methyl]-6-(N-methylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[[2-[2-(dimethylamino)ethylsulfinyl]-6-fluorophenyl]methyl]-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one?

2-[[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]methyl]-8-[(4-cyclopentylsulfonyl-1,3-thiazol-5-yl)methyl]-6-(2-methylphenoxy)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[[5-(2-methoxyethylsulfinyl)-1,3-thiazol-4-yl]methyl]-6-(N-methylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[[2-[2-(dimethylamino)ethylsulfinyl]-6-fluorophenyl]methyl]-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2068.02 g/mol, XLogP of 15.77, 31 rotatable bonds, 4 hydrogen bond donors, and 33 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)phenyl]methyl]-8-[(4-cyclopentylsulfonyl-1,3-thiazol-5-yl)methyl]-6-(2-methylphenoxy)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[[5-(2-methoxyethylsulfinyl)-1,3-thiazol-4-yl]methyl]-6-(N-methylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[[2-[2-(dimethylamino)ethylsulfinyl]-6-fluorophenyl]methyl]-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 158007486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).