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;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(oxan-4-ylmethyl)-6-[2-(1,3-thiazol-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-7-one;6-[4-(1-methylpyrrolidin-3-yl)phenyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one

C130H140F2N34O6S5 — CID 157472864

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;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(oxan-4-ylmethyl)-6-[2-(1,3-thiazol-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-7-one;6-[4-(1-methylpyrrolidin-3-yl)phenyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-(1,3-thiazol-2-yl)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;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(oxan-4-ylmethyl)-6-[2-(1,3-thiazol-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-7-one;6-[4-(1-methylpyrrolidin-3-yl)phenyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 157472864) has the molecular formula C130H140F2N34O6S5 and a molecular weight of 2473.11 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;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(oxan-4-ylmethyl)-6-[2-(1,3-thiazol-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-7-one;6-[4-(1-methylpyrrolidin-3-yl)phenyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-(1,3-thiazol-2-yl)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]-6-[5-methyl-1-(5-methylthiophen-2-yl)imidazol-4-yl]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(oxan-4-ylmethyl)-6-[2-(1,3-thiazol-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-7-one;6-[4-(1-methylpyrrolidin-3-yl)phenyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 157472864
• Molecular Formula: C130H140F2N34O6S5
• Molecular Weight: 2473.11 g/mol
• Exact Mass: 2471.03
• IUPAC Name: 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;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(oxan-4-ylmethyl)-6-[2-(1,3-thiazol-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-7-one;6-[4-(1-methylpyrrolidin-3-yl)phenyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one
• SMILES: CC1CN(c2ccc(Nc3ncc4cc(-c5ccc(C6CCCN6C)cn5)c(=O)n(Cc5nccs5)c4n3)cc2F)CCN1.CC1CNCCN1c1ccc(Nc2ncc3cc(-c4cnc(-c5nccs5)nc4)c(=O)n(CC4CCOCC4)c3n2)cc1F.CN1CCC(c2ccc(-c3cc4cnc(Nc5ccc(C6CN(C)CCS6)cc5)nc4n(-c4nccs4)c3=O)cc2)C1.Cc1ccc(-n2cnc(-c3cc4cnc(Nc5ccc(N6CCN7CCCC7C6)cc5)nc4n(CCN4CCOCC4)c3=O)c2C)s1
• InChI: InChI=1S/C35H41N9O2S.C32H34FN9OS.C32H33N7OS2.C31H32FN9O2S/c1-24-5-10-31(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;1-20-18-41(12-9-34-20)28-8-6-23(15-25(28)33)38-32-37-17-22-14-24(26-7-5-21(16-36-26)27-4-3-11-40(27)2)31(43)42(30(22)39-32)19-29-35-10-13-44-29;1-37-13-11-24(19-37)21-3-5-22(6-4-21)27-17-25-18-34-31(36-29(25)39(30(27)40)32-33-12-15-42-32)35-26-9-7-23(8-10-26)28-20-38(2)14-16-41-28;1-19-14-33-6-8-40(19)26-3-2-23(13-25(26)32)38-31-37-15-21-12-24(22-16-35-27(36-17-22)29-34-7-11-44-29)30(42)41(28(21)39-31)18-20-4-9-43-10-5-20/h5-10,20-21,23,29H,3-4,11-19,22H2,1-2H3,(H,36,38,39);5-8,10,13-17,20,27,34H,3-4,9,11-12,18-19H2,1-2H3,(H,37,38,39);3-10,12,15,17-18,24,28H,11,13-14,16,19-20H2,1-2H3,(H,34,35,36);2-3,7,11-13,15-17,19-20,33H,4-6,8-10,14,18H2,1H3,(H,37,38,39)
• InChIKey: BVGBXAPUGILEQM-UHFFFAOYSA-N
• XLogP: 19.75
• TPSA: 402.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 45
• Rotatable Bonds: 28
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2473.11
LogP ≤ 5	19.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	45

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]-6-[5-methyl-1-(5-methylthiophen-2-yl)imidazol-4-yl]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(oxan-4-ylmethyl)-6-[2-(1,3-thiazol-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-7-one;6-[4-(1-methylpyrrolidin-3-yl)phenyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-(1,3-thiazol-2-yl)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;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(oxan-4-ylmethyl)-6-[2-(1,3-thiazol-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-7-one;6-[4-(1-methylpyrrolidin-3-yl)phenyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one (CID 157472864) 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;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(oxan-4-ylmethyl)-6-[2-(1,3-thiazol-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-7-one;6-[4-(1-methylpyrrolidin-3-yl)phenyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-(1,3-thiazol-2-yl)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;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(oxan-4-ylmethyl)-6-[2-(1,3-thiazol-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-7-one;6-[4-(1-methylpyrrolidin-3-yl)phenyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-(1,3-thiazol-2-yl)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;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(oxan-4-ylmethyl)-6-[2-(1,3-thiazol-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-7-one;6-[4-(1-methylpyrrolidin-3-yl)phenyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one is CC1CN(c2ccc(Nc3ncc4cc(-c5ccc(C6CCCN6C)cn5)c(=O)n(Cc5nccs5)c4n3)cc2F)CCN1.CC1CNCCN1c1ccc(Nc2ncc3cc(-c4cnc(-c5nccs5)nc4)c(=O)n(CC4CCOCC4)c3n2)cc1F.CN1CCC(c2ccc(-c3cc4cnc(Nc5ccc(C6CN(C)CCS6)cc5)nc4n(-c4nccs4)c3=O)cc2)C1.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;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(oxan-4-ylmethyl)-6-[2-(1,3-thiazol-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-7-one;6-[4-(1-methylpyrrolidin-3-yl)phenyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is BVGBXAPUGILEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N9O2S.C32H34FN9OS.C32H33N7OS2.C31H32FN9O2S/c1-24-5-10-31(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;1-20-18-41(12-9-34-20)28-8-6-23(15-25(28)33)38-32-37-17-22-14-24(26-7-5-21(16-36-26)27-4-3-11-40(27)2)31(43)42(30(22)39-32)19-29-35-10-13-44-29;1-37-13-11-24(19-37)21-3-5-22(6-4-21)27-17-25-18-34-31(36-29(25)39(30(27)40)32-33-12-15-42-32)35-26-9-7-23(8-10-26)28-20-38(2)14-16-41-28;1-19-14-33-6-8-40(19)26-3-2-23(13-25(26)32)38-31-37-15-21-12-24(22-16-35-27(36-17-22)29-34-7-11-44-29)30(42)41(28(21)39-31)18-20-4-9-43-10-5-20/h5-10,20-21,23,29H,3-4,11-19,22H2,1-2H3,(H,36,38,39);5-8,10,13-17,20,27,34H,3-4,9,11-12,18-19H2,1-2H3,(H,37,38,39);3-10,12,15,17-18,24,28H,11,13-14,16,19-20H2,1-2H3,(H,34,35,36);2-3,7,11-13,15-17,19-20,33H,4-6,8-10,14,18H2,1H3,(H,37,38,39).

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;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(oxan-4-ylmethyl)-6-[2-(1,3-thiazol-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-7-one;6-[4-(1-methylpyrrolidin-3-yl)phenyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-(1,3-thiazol-2-yl)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;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(oxan-4-ylmethyl)-6-[2-(1,3-thiazol-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-7-one;6-[4-(1-methylpyrrolidin-3-yl)phenyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2473.11 g/mol, XLogP of 19.75, 28 rotatable bonds, 6 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]-6-[5-methyl-1-(5-methylthiophen-2-yl)imidazol-4-yl]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(oxan-4-ylmethyl)-6-[2-(1,3-thiazol-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-7-one;6-[4-(1-methylpyrrolidin-3-yl)phenyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 157472864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).