2-(3-chloro-4-piperazin-1-ylanilino)-8-[(1-cyclopropylpyrrol-2-yl)methyl]-6-ethoxypyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[5-methyl-2-(oxan-4-yl)thiophen-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[[5-(1,3-thiazol-2-yl)-1,2-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[(4-pyridin-4-yl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one

C113H115ClF2N28O6S5 — CID 157230880

About 2-(3-chloro-4-piperazin-1-ylanilino)-8-[(1-cyclopropylpyrrol-2-yl)methyl]-6-ethoxypyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[5-methyl-2-(oxan-4-yl)thiophen-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[[5-(1,3-thiazol-2-yl)-1,2-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[(4-pyridin-4-yl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one

2-(3-chloro-4-piperazin-1-ylanilino)-8-[(1-cyclopropylpyrrol-2-yl)methyl]-6-ethoxypyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[5-methyl-2-(oxan-4-yl)thiophen-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[[5-(1,3-thiazol-2-yl)-1,2-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[(4-pyridin-4-yl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 157230880) has the molecular formula C113H115ClF2N28O6S5 and a molecular weight of 2195.14 g/mol. Its IUPAC name is 2-(3-chloro-4-piperazin-1-ylanilino)-8-[(1-cyclopropylpyrrol-2-yl)methyl]-6-ethoxypyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[5-methyl-2-(oxan-4-yl)thiophen-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[[5-(1,3-thiazol-2-yl)-1,2-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[(4-pyridin-4-yl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-(3-chloro-4-piperazin-1-ylanilino)-8-[(1-cyclopropylpyrrol-2-yl)methyl]-6-ethoxypyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[5-methyl-2-(oxan-4-yl)thiophen-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[[5-(1,3-thiazol-2-yl)-1,2-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[(4-pyridin-4-yl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 157230880
• Molecular Formula: C113H115ClF2N28O6S5
• Molecular Weight: 2195.14 g/mol
• Exact Mass: 2192.78
• IUPAC Name: 2-(3-chloro-4-piperazin-1-ylanilino)-8-[(1-cyclopropylpyrrol-2-yl)methyl]-6-ethoxypyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[5-methyl-2-(oxan-4-yl)thiophen-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[[5-(1,3-thiazol-2-yl)-1,2-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[(4-pyridin-4-yl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C#Cc1cc2cnc(Nc3ccc(N4CCNC(C)C4)c(F)c3)nc2n(Cc2cnsc2-c2nccs2)c1=O.CCOc1cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc2n(Cc2cccn2C2CC2)c1=O.CN1CCSC(c2ccc(Nc3ncc4ccc(=O)n(Cc5scnc5-c5ccncc5)c4n3)cc2)C1.Cc1cc(Cn2c(=O)c(C3CC3)cc3cnc(Nc4ccc(N5CCNCC5C)c(F)c4)nc32)c(C2CCOCC2)s1
• InChI: InChI=1S/C32H37FN6O2S.C27H30ClN7O2.C27H23FN8OS2.C27H25N7OS2/c1-19-16-34-9-10-38(19)28-6-5-25(15-27(28)33)36-32-35-17-23-14-26(21-3-4-21)31(40)39(30(23)37-32)18-24-13-20(2)42-29(24)22-7-11-41-12-8-22;1-2-37-24-14-18-16-30-27(31-19-5-8-23(22(28)15-19)33-12-9-29-10-13-33)32-25(18)35(26(24)36)17-21-4-3-11-34(21)20-6-7-20;1-3-17-10-18-12-31-27(33-20-4-5-22(21(28)11-20)35-8-6-29-16(2)14-35)34-24(18)36(26(17)37)15-19-13-32-39-23(19)25-30-7-9-38-25;1-33-12-13-36-22(15-33)18-2-5-21(6-3-18)31-27-29-14-20-4-7-24(35)34(26(20)32-27)16-23-25(30-17-37-23)19-8-10-28-11-9-19/h5-6,13-15,17,19,21-22,34H,3-4,7-12,16,18H2,1-2H3,(H,35,36,37);3-5,8,11,14-16,20,29H,2,6-7,9-10,12-13,17H2,1H3,(H,30,31,32);1,4-5,7,9-13,16,29H,6,8,14-15H2,2H3,(H,31,33,34);2-11,14,17,22H,12-13,15-16H2,1H3,(H,29,31,32)
• InChIKey: AUBURQYEZFNILP-UHFFFAOYSA-N
• XLogP: 18.75
• TPSA: 363.24 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 39
• Rotatable Bonds: 27
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2195.14
LogP ≤ 5	18.75
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-piperazin-1-ylanilino)-8-[(1-cyclopropylpyrrol-2-yl)methyl]-6-ethoxypyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[5-methyl-2-(oxan-4-yl)thiophen-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[[5-(1,3-thiazol-2-yl)-1,2-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[(4-pyridin-4-yl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 2-(3-chloro-4-piperazin-1-ylanilino)-8-[(1-cyclopropylpyrrol-2-yl)methyl]-6-ethoxypyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[5-methyl-2-(oxan-4-yl)thiophen-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[[5-(1,3-thiazol-2-yl)-1,2-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[(4-pyridin-4-yl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one (CID 157230880) is 2-(3-chloro-4-piperazin-1-ylanilino)-8-[(1-cyclopropylpyrrol-2-yl)methyl]-6-ethoxypyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[5-methyl-2-(oxan-4-yl)thiophen-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[[5-(1,3-thiazol-2-yl)-1,2-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[(4-pyridin-4-yl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 2-(3-chloro-4-piperazin-1-ylanilino)-8-[(1-cyclopropylpyrrol-2-yl)methyl]-6-ethoxypyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[5-methyl-2-(oxan-4-yl)thiophen-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[[5-(1,3-thiazol-2-yl)-1,2-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[(4-pyridin-4-yl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 2-(3-chloro-4-piperazin-1-ylanilino)-8-[(1-cyclopropylpyrrol-2-yl)methyl]-6-ethoxypyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[5-methyl-2-(oxan-4-yl)thiophen-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[[5-(1,3-thiazol-2-yl)-1,2-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[(4-pyridin-4-yl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one is C#Cc1cc2cnc(Nc3ccc(N4CCNC(C)C4)c(F)c3)nc2n(Cc2cnsc2-c2nccs2)c1=O.CCOc1cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc2n(Cc2cccn2C2CC2)c1=O.CN1CCSC(c2ccc(Nc3ncc4ccc(=O)n(Cc5scnc5-c5ccncc5)c4n3)cc2)C1.Cc1cc(Cn2c(=O)c(C3CC3)cc3cnc(Nc4ccc(N5CCNCC5C)c(F)c4)nc32)c(C2CCOCC2)s1.

What is the InChIKey of 2-(3-chloro-4-piperazin-1-ylanilino)-8-[(1-cyclopropylpyrrol-2-yl)methyl]-6-ethoxypyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[5-methyl-2-(oxan-4-yl)thiophen-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[[5-(1,3-thiazol-2-yl)-1,2-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[(4-pyridin-4-yl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is AUBURQYEZFNILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN6O2S.C27H30ClN7O2.C27H23FN8OS2.C27H25N7OS2/c1-19-16-34-9-10-38(19)28-6-5-25(15-27(28)33)36-32-35-17-23-14-26(21-3-4-21)31(40)39(30(23)37-32)18-24-13-20(2)42-29(24)22-7-11-41-12-8-22;1-2-37-24-14-18-16-30-27(31-19-5-8-23(22(28)15-19)33-12-9-29-10-13-33)32-25(18)35(26(24)36)17-21-4-3-11-34(21)20-6-7-20;1-3-17-10-18-12-31-27(33-20-4-5-22(21(28)11-20)35-8-6-29-16(2)14-35)34-24(18)36(26(17)37)15-19-13-32-39-23(19)25-30-7-9-38-25;1-33-12-13-36-22(15-33)18-2-5-21(6-3-18)31-27-29-14-20-4-7-24(35)34(26(20)32-27)16-23-25(30-17-37-23)19-8-10-28-11-9-19/h5-6,13-15,17,19,21-22,34H,3-4,7-12,16,18H2,1-2H3,(H,35,36,37);3-5,8,11,14-16,20,29H,2,6-7,9-10,12-13,17H2,1H3,(H,30,31,32);1,4-5,7,9-13,16,29H,6,8,14-15H2,2H3,(H,31,33,34);2-11,14,17,22H,12-13,15-16H2,1H3,(H,29,31,32).

What are the key properties of 2-(3-chloro-4-piperazin-1-ylanilino)-8-[(1-cyclopropylpyrrol-2-yl)methyl]-6-ethoxypyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[5-methyl-2-(oxan-4-yl)thiophen-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[[5-(1,3-thiazol-2-yl)-1,2-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[(4-pyridin-4-yl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?

2-(3-chloro-4-piperazin-1-ylanilino)-8-[(1-cyclopropylpyrrol-2-yl)methyl]-6-ethoxypyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[5-methyl-2-(oxan-4-yl)thiophen-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[[5-(1,3-thiazol-2-yl)-1,2-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[(4-pyridin-4-yl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2195.14 g/mol, XLogP of 18.75, 27 rotatable bonds, 7 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chloro-4-piperazin-1-ylanilino)-8-[(1-cyclopropylpyrrol-2-yl)methyl]-6-ethoxypyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[5-methyl-2-(oxan-4-yl)thiophen-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[[5-(1,3-thiazol-2-yl)-1,2-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[(4-pyridin-4-yl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 157230880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).