2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[[4-(2-methoxyethylsulfinyl)-1,3-oxazol-5-yl]methyl]-6-(2-methylcyclopenten-1-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(1-methylimidazol-2-yl)-8-[(5-propan-2-ylsulfonyl-1,2-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(3-methylsulfonylimidazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one

C91H101ClN24O12S3 — CID 158384481

About 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[[4-(2-methoxyethylsulfinyl)-1,3-oxazol-5-yl]methyl]-6-(2-methylcyclopenten-1-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(1-methylimidazol-2-yl)-8-[(5-propan-2-ylsulfonyl-1,2-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(3-methylsulfonylimidazol-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-(2-methoxyethylsulfinyl)-1,3-oxazol-5-yl]methyl]-6-(2-methylcyclopenten-1-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(1-methylimidazol-2-yl)-8-[(5-propan-2-ylsulfonyl-1,2-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(3-methylsulfonylimidazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 158384481) has the molecular formula C91H101ClN24O12S3 and a molecular weight of 1854.62 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-(2-methoxyethylsulfinyl)-1,3-oxazol-5-yl]methyl]-6-(2-methylcyclopenten-1-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(1-methylimidazol-2-yl)-8-[(5-propan-2-ylsulfonyl-1,2-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(3-methylsulfonylimidazol-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-(2-methoxyethylsulfinyl)-1,3-oxazol-5-yl]methyl]-6-(2-methylcyclopenten-1-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(1-methylimidazol-2-yl)-8-[(5-propan-2-ylsulfonyl-1,2-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(3-methylsulfonylimidazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 158384481
• Molecular Formula: C91H101ClN24O12S3
• Molecular Weight: 1854.62 g/mol
• Exact Mass: 1852.69
• IUPAC Name: 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[[4-(2-methoxyethylsulfinyl)-1,3-oxazol-5-yl]methyl]-6-(2-methylcyclopenten-1-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(1-methylimidazol-2-yl)-8-[(5-propan-2-ylsulfonyl-1,2-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(3-methylsulfonylimidazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CC(C)S(=O)(=O)c1oncc1Cn1c(=O)c(-c2nccn2C)cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc21.COCCS(=O)c1ncoc1Cn1c(=O)c(C2=C(C)CCC2)cc2cnc(Nc3ccc(N4CCN5CCCC5C4)cc3)nc21.Cc1ccccc1Oc1cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n(Cc2cncn2S(C)(=O)=O)c1=O
• InChI: InChI=1S/C33H39N7O4S.C30H32N8O4S.C28H30ClN9O4S/c1-22-5-3-7-27(22)28-17-23-18-34-33(36-24-8-10-25(11-9-24)39-14-13-38-12-4-6-26(38)19-39)37-30(23)40(32(28)41)20-29-31(35-21-44-29)45(42)16-15-43-2;1-21-6-4-5-7-26(21)42-27-16-22-17-32-30(33-23-8-10-24(11-9-23)36-14-12-35(2)13-15-36)34-28(22)37(29(27)39)19-25-18-31-20-38(25)43(3,40)41;1-17(2)43(40,41)27-19(15-33-42-27)16-38-24-18(12-21(26(38)39)25-31-8-9-36(25)3)14-32-28(35-24)34-20-4-5-23(22(29)13-20)37-10-6-30-7-11-37/h8-11,17-18,21,26H,3-7,12-16,19-20H2,1-2H3,(H,34,36,37);4-11,16-18,20H,12-15,19H2,1-3H3,(H,32,33,34);4-5,8-9,12-15,17,30H,6-7,10-11,16H2,1-3H3,(H,32,34,35)
• InChIKey: GWEWYIDNUBXDIC-UHFFFAOYSA-N
• XLogP: 11.22
• TPSA: 399.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 36
• Rotatable Bonds: 26
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1854.62
LogP ≤ 5	11.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	36

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-(2-methoxyethylsulfinyl)-1,3-oxazol-5-yl]methyl]-6-(2-methylcyclopenten-1-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(1-methylimidazol-2-yl)-8-[(5-propan-2-ylsulfonyl-1,2-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(3-methylsulfonylimidazol-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-(2-methoxyethylsulfinyl)-1,3-oxazol-5-yl]methyl]-6-(2-methylcyclopenten-1-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(1-methylimidazol-2-yl)-8-[(5-propan-2-ylsulfonyl-1,2-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(3-methylsulfonylimidazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one (CID 158384481) is 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[[4-(2-methoxyethylsulfinyl)-1,3-oxazol-5-yl]methyl]-6-(2-methylcyclopenten-1-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(1-methylimidazol-2-yl)-8-[(5-propan-2-ylsulfonyl-1,2-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(3-methylsulfonylimidazol-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-(2-methoxyethylsulfinyl)-1,3-oxazol-5-yl]methyl]-6-(2-methylcyclopenten-1-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(1-methylimidazol-2-yl)-8-[(5-propan-2-ylsulfonyl-1,2-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(3-methylsulfonylimidazol-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-(2-methoxyethylsulfinyl)-1,3-oxazol-5-yl]methyl]-6-(2-methylcyclopenten-1-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(1-methylimidazol-2-yl)-8-[(5-propan-2-ylsulfonyl-1,2-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(3-methylsulfonylimidazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one is CC(C)S(=O)(=O)c1oncc1Cn1c(=O)c(-c2nccn2C)cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc21.COCCS(=O)c1ncoc1Cn1c(=O)c(C2=C(C)CCC2)cc2cnc(Nc3ccc(N4CCN5CCCC5C4)cc3)nc21.Cc1ccccc1Oc1cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n(Cc2cncn2S(C)(=O)=O)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-(2-methoxyethylsulfinyl)-1,3-oxazol-5-yl]methyl]-6-(2-methylcyclopenten-1-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(1-methylimidazol-2-yl)-8-[(5-propan-2-ylsulfonyl-1,2-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(3-methylsulfonylimidazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is GWEWYIDNUBXDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N7O4S.C30H32N8O4S.C28H30ClN9O4S/c1-22-5-3-7-27(22)28-17-23-18-34-33(36-24-8-10-25(11-9-24)39-14-13-38-12-4-6-26(38)19-39)37-30(23)40(32(28)41)20-29-31(35-21-44-29)45(42)16-15-43-2;1-21-6-4-5-7-26(21)42-27-16-22-17-32-30(33-23-8-10-24(11-9-23)36-14-12-35(2)13-15-36)34-28(22)37(29(27)39)19-25-18-31-20-38(25)43(3,40)41;1-17(2)43(40,41)27-19(15-33-42-27)16-38-24-18(12-21(26(38)39)25-31-8-9-36(25)3)14-32-28(35-24)34-20-4-5-23(22(29)13-20)37-10-6-30-7-11-37/h8-11,17-18,21,26H,3-7,12-16,19-20H2,1-2H3,(H,34,36,37);4-11,16-18,20H,12-15,19H2,1-3H3,(H,32,33,34);4-5,8-9,12-15,17,30H,6-7,10-11,16H2,1-3H3,(H,32,34,35).

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-(2-methoxyethylsulfinyl)-1,3-oxazol-5-yl]methyl]-6-(2-methylcyclopenten-1-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(1-methylimidazol-2-yl)-8-[(5-propan-2-ylsulfonyl-1,2-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(3-methylsulfonylimidazol-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-(2-methoxyethylsulfinyl)-1,3-oxazol-5-yl]methyl]-6-(2-methylcyclopenten-1-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(1-methylimidazol-2-yl)-8-[(5-propan-2-ylsulfonyl-1,2-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(3-methylsulfonylimidazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 1854.62 g/mol, XLogP of 11.22, 26 rotatable bonds, 4 hydrogen bond donors, and 36 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-(2-methoxyethylsulfinyl)-1,3-oxazol-5-yl]methyl]-6-(2-methylcyclopenten-1-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(1-methylimidazol-2-yl)-8-[(5-propan-2-ylsulfonyl-1,2-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(3-methylsulfonylimidazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 158384481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).