2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-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-methoxyethylsulfonyl)-1,3-thiazol-4-yl]methyl]-6-(N-methylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-(1-methylpiperidin-2-yl)-8-[(3-methylsulfinylthiophen-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(1-phenylethenyl)-8-[(5-propan-2-ylsulfonyl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one

C130H142ClF2N29O13S8 — CID 159002943

About 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-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-methoxyethylsulfonyl)-1,3-thiazol-4-yl]methyl]-6-(N-methylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-(1-methylpiperidin-2-yl)-8-[(3-methylsulfinylthiophen-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(1-phenylethenyl)-8-[(5-propan-2-ylsulfonyl-1,2-thiazol-4-yl)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]-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-methoxyethylsulfonyl)-1,3-thiazol-4-yl]methyl]-6-(N-methylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-(1-methylpiperidin-2-yl)-8-[(3-methylsulfinylthiophen-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(1-phenylethenyl)-8-[(5-propan-2-ylsulfonyl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 159002943) has the molecular formula C130H142ClF2N29O13S8 and a molecular weight of 2648.74 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-[(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-methoxyethylsulfonyl)-1,3-thiazol-4-yl]methyl]-6-(N-methylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-(1-methylpiperidin-2-yl)-8-[(3-methylsulfinylthiophen-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(1-phenylethenyl)-8-[(5-propan-2-ylsulfonyl-1,2-thiazol-4-yl)methyl]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)anilino]-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-methoxyethylsulfonyl)-1,3-thiazol-4-yl]methyl]-6-(N-methylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-(1-methylpiperidin-2-yl)-8-[(3-methylsulfinylthiophen-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(1-phenylethenyl)-8-[(5-propan-2-ylsulfonyl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 159002943
• Molecular Formula: C130H142ClF2N29O13S8
• Molecular Weight: 2648.74 g/mol
• Exact Mass: 2645.88
• IUPAC Name: 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-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-methoxyethylsulfonyl)-1,3-thiazol-4-yl]methyl]-6-(N-methylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-(1-methylpiperidin-2-yl)-8-[(3-methylsulfinylthiophen-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(1-phenylethenyl)-8-[(5-propan-2-ylsulfonyl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=C(c1ccccc1)c1cc2cnc(Nc3ccc(N4CCNCC4C)c(F)c3)nc2n(Cc2cnsc2S(=O)(=O)C(C)C)c1=O.CC1CN(c2ccc(Nc3ncc4cc(C5CCCCN5C)c(=O)n(Cc5sccc5S(C)=O)c4n3)cc2F)CCN1.COCCS(=O)(=O)c1scnc1Cn1c(=O)c(N(C)c2ccccc2)cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc21.Cc1ccccc1Oc1cc2cnc(Nc3ccc(N4CCN5CCCC5C4)cc3)nc2n(Cc2scnc2S(=O)(=O)C2CCCC2)c1=O
• InChI: InChI=1S/C36H39N7O4S2.C33H34FN7O3S2.C31H33ClN8O4S2.C30H36FN7O2S2/c1-24-7-2-5-11-30(24)47-31-19-25-20-37-36(39-26-12-14-27(15-13-26)42-18-17-41-16-6-8-28(41)21-42)40-33(25)43(35(31)44)22-32-34(38-23-48-32)49(45,46)29-9-3-4-10-29;1-20(2)46(43,44)32-25(18-37-45-32)19-41-30-24(14-27(31(41)42)22(4)23-8-6-5-7-9-23)17-36-33(39-30)38-26-10-11-29(28(34)15-26)40-13-12-35-16-21(40)3;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(45-20-35-25)46(42,43)15-14-44-2;1-19-17-37(12-10-32-19)25-8-7-21(15-23(25)31)34-30-33-16-20-14-22(24-6-4-5-11-36(24)2)29(39)38(28(20)35-30)18-26-27(42(3)40)9-13-41-26/h2,5,7,11-15,19-20,23,28-29H,3-4,6,8-10,16-18,21-22H2,1H3,(H,37,39,40);5-11,14-15,17-18,20-21,35H,4,12-13,16,19H2,1-3H3,(H,36,38,39);3-9,16-18,20,33H,10-15,19H2,1-2H3,(H,34,36,37);7-9,13-16,19,24,32H,4-6,10-12,17-18H2,1-3H3,(H,33,34,35)
• InChIKey: JROGZQNFBRMFRX-UHFFFAOYSA-N
• XLogP: 20.13
• TPSA: 474.63 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 46
• Rotatable Bonds: 36
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2648.74
LogP ≤ 5	20.13
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', '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)anilino]-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-methoxyethylsulfonyl)-1,3-thiazol-4-yl]methyl]-6-(N-methylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-(1-methylpiperidin-2-yl)-8-[(3-methylsulfinylthiophen-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(1-phenylethenyl)-8-[(5-propan-2-ylsulfonyl-1,2-thiazol-4-yl)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]-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-methoxyethylsulfonyl)-1,3-thiazol-4-yl]methyl]-6-(N-methylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-(1-methylpiperidin-2-yl)-8-[(3-methylsulfinylthiophen-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(1-phenylethenyl)-8-[(5-propan-2-ylsulfonyl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one (CID 159002943) is 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-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-methoxyethylsulfonyl)-1,3-thiazol-4-yl]methyl]-6-(N-methylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-(1-methylpiperidin-2-yl)-8-[(3-methylsulfinylthiophen-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(1-phenylethenyl)-8-[(5-propan-2-ylsulfonyl-1,2-thiazol-4-yl)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]-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-methoxyethylsulfonyl)-1,3-thiazol-4-yl]methyl]-6-(N-methylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-(1-methylpiperidin-2-yl)-8-[(3-methylsulfinylthiophen-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(1-phenylethenyl)-8-[(5-propan-2-ylsulfonyl-1,2-thiazol-4-yl)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]-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-methoxyethylsulfonyl)-1,3-thiazol-4-yl]methyl]-6-(N-methylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-(1-methylpiperidin-2-yl)-8-[(3-methylsulfinylthiophen-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(1-phenylethenyl)-8-[(5-propan-2-ylsulfonyl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one is C=C(c1ccccc1)c1cc2cnc(Nc3ccc(N4CCNCC4C)c(F)c3)nc2n(Cc2cnsc2S(=O)(=O)C(C)C)c1=O.CC1CN(c2ccc(Nc3ncc4cc(C5CCCCN5C)c(=O)n(Cc5sccc5S(C)=O)c4n3)cc2F)CCN1.COCCS(=O)(=O)c1scnc1Cn1c(=O)c(N(C)c2ccccc2)cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc21.Cc1ccccc1Oc1cc2cnc(Nc3ccc(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)anilino]-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-methoxyethylsulfonyl)-1,3-thiazol-4-yl]methyl]-6-(N-methylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-(1-methylpiperidin-2-yl)-8-[(3-methylsulfinylthiophen-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(1-phenylethenyl)-8-[(5-propan-2-ylsulfonyl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is JROGZQNFBRMFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N7O4S2.C33H34FN7O3S2.C31H33ClN8O4S2.C30H36FN7O2S2/c1-24-7-2-5-11-30(24)47-31-19-25-20-37-36(39-26-12-14-27(15-13-26)42-18-17-41-16-6-8-28(41)21-42)40-33(25)43(35(31)44)22-32-34(38-23-48-32)49(45,46)29-9-3-4-10-29;1-20(2)46(43,44)32-25(18-37-45-32)19-41-30-24(14-27(31(41)42)22(4)23-8-6-5-7-9-23)17-36-33(39-30)38-26-10-11-29(28(34)15-26)40-13-12-35-16-21(40)3;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(45-20-35-25)46(42,43)15-14-44-2;1-19-17-37(12-10-32-19)25-8-7-21(15-23(25)31)34-30-33-16-20-14-22(24-6-4-5-11-36(24)2)29(39)38(28(20)35-30)18-26-27(42(3)40)9-13-41-26/h2,5,7,11-15,19-20,23,28-29H,3-4,6,8-10,16-18,21-22H2,1H3,(H,37,39,40);5-11,14-15,17-18,20-21,35H,4,12-13,16,19H2,1-3H3,(H,36,38,39);3-9,16-18,20,33H,10-15,19H2,1-2H3,(H,34,36,37);7-9,13-16,19,24,32H,4-6,10-12,17-18H2,1-3H3,(H,33,34,35).

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-[(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-methoxyethylsulfonyl)-1,3-thiazol-4-yl]methyl]-6-(N-methylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-(1-methylpiperidin-2-yl)-8-[(3-methylsulfinylthiophen-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(1-phenylethenyl)-8-[(5-propan-2-ylsulfonyl-1,2-thiazol-4-yl)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]-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-methoxyethylsulfonyl)-1,3-thiazol-4-yl]methyl]-6-(N-methylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-(1-methylpiperidin-2-yl)-8-[(3-methylsulfinylthiophen-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(1-phenylethenyl)-8-[(5-propan-2-ylsulfonyl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2648.74 g/mol, XLogP of 20.13, 36 rotatable bonds, 7 hydrogen bond donors, and 46 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-[(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-methoxyethylsulfonyl)-1,3-thiazol-4-yl]methyl]-6-(N-methylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-(1-methylpiperidin-2-yl)-8-[(3-methylsulfinylthiophen-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(1-phenylethenyl)-8-[(5-propan-2-ylsulfonyl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 159002943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).