2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(3-methylbut-1-ynyl)-8-[[5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(2-cyclopropylethynyl)-8-[(2-pyrazol-1-ylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-ethoxyethynyl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[3-(2-methoxyethyl)thiophen-2-yl]methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one

C117H121ClF5N27O6S3 — CID 158763474

About 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(3-methylbut-1-ynyl)-8-[[5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(2-cyclopropylethynyl)-8-[(2-pyrazol-1-ylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-ethoxyethynyl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[3-(2-methoxyethyl)thiophen-2-yl]methyl]-6-prop-1-ynylpyrido[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-(3-methylbut-1-ynyl)-8-[[5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(2-cyclopropylethynyl)-8-[(2-pyrazol-1-ylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-ethoxyethynyl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[3-(2-methoxyethyl)thiophen-2-yl]methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 158763474) has the molecular formula C117H121ClF5N27O6S3 and a molecular weight of 2228.08 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-(3-methylbut-1-ynyl)-8-[[5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(2-cyclopropylethynyl)-8-[(2-pyrazol-1-ylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-ethoxyethynyl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[3-(2-methoxyethyl)thiophen-2-yl]methyl]-6-prop-1-ynylpyrido[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-(3-methylbut-1-ynyl)-8-[[5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(2-cyclopropylethynyl)-8-[(2-pyrazol-1-ylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-ethoxyethynyl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[3-(2-methoxyethyl)thiophen-2-yl]methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 158763474
• Molecular Formula: C117H121ClF5N27O6S3
• Molecular Weight: 2228.08 g/mol
• Exact Mass: 2225.88
• IUPAC Name: 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(3-methylbut-1-ynyl)-8-[[5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(2-cyclopropylethynyl)-8-[(2-pyrazol-1-ylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-ethoxyethynyl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[3-(2-methoxyethyl)thiophen-2-yl]methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one
• SMILES: CC#Cc1cc2cnc(Nc3ccc(N4CCNCC4C)c(F)c3)nc2n(Cc2sccc2CCOC)c1=O.CC(C)C#Cc1cc2cnc(Nc3ccc(N4CCN5CCCC5C4)cc3)nc2n(Cc2cnsc2C(F)(F)F)c1=O.CCOC#Cc1cc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(F)c3)nc2n(C2CCCC2)c1=O.O=c1c(C#CC2CC2)cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc2n1Cc1ccsc1-n1cccn1
• InChI: InChI=1S/C30H27ClN8OS.C30H30F3N7OS.C29H31FN6O2S.C28H33FN6O2/c31-25-17-24(6-7-26(25)37-13-10-32-11-14-37)35-30-33-18-23-16-21(5-4-20-2-3-20)28(40)38(27(23)36-30)19-22-8-15-41-29(22)39-12-1-9-34-39;1-19(2)5-6-20-14-21-15-34-29(37-27(21)40(28(20)41)17-22-16-35-42-26(22)30(31,32)33)36-23-7-9-24(10-8-23)39-13-12-38-11-3-4-25(38)18-39;1-4-5-21-14-22-17-32-29(33-23-6-7-25(24(30)15-23)35-11-10-31-16-19(35)2)34-27(22)36(28(21)37)18-26-20(8-12-38-3)9-13-39-26;1-4-37-12-11-20-13-21-15-30-28(33-26(21)35(27(20)36)23-7-5-6-8-23)32-22-9-10-25(24(29)14-22)34-16-18(2)31-19(3)17-34/h1,6-9,12,15-18,20,32H,2-3,10-11,13-14,19H2,(H,33,35,36);7-10,14-16,19,25H,3-4,11-13,17-18H2,1-2H3,(H,34,36,37);6-7,9,13-15,17,19,31H,8,10-12,16,18H2,1-3H3,(H,32,33,34);9-10,13-15,18-19,23,31H,4-8,16-17H2,1-3H3,(H,30,32,33)/t;;;18-,19+
• InChIKey: IOYRJCIXBGSBOD-QSNNJQNHSA-N
• XLogP: 18.47
• TPSA: 340.70 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 36
• Rotatable Bonds: 24
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2228.08
LogP ≤ 5	18.47
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	36

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-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(3-methylbut-1-ynyl)-8-[[5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(2-cyclopropylethynyl)-8-[(2-pyrazol-1-ylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-ethoxyethynyl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[3-(2-methoxyethyl)thiophen-2-yl]methyl]-6-prop-1-ynylpyrido[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-(3-methylbut-1-ynyl)-8-[[5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(2-cyclopropylethynyl)-8-[(2-pyrazol-1-ylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-ethoxyethynyl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[3-(2-methoxyethyl)thiophen-2-yl]methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one (CID 158763474) is 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(3-methylbut-1-ynyl)-8-[[5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(2-cyclopropylethynyl)-8-[(2-pyrazol-1-ylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-ethoxyethynyl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[3-(2-methoxyethyl)thiophen-2-yl]methyl]-6-prop-1-ynylpyrido[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-(3-methylbut-1-ynyl)-8-[[5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(2-cyclopropylethynyl)-8-[(2-pyrazol-1-ylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-ethoxyethynyl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[3-(2-methoxyethyl)thiophen-2-yl]methyl]-6-prop-1-ynylpyrido[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-(3-methylbut-1-ynyl)-8-[[5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(2-cyclopropylethynyl)-8-[(2-pyrazol-1-ylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-ethoxyethynyl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[3-(2-methoxyethyl)thiophen-2-yl]methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one is CC#Cc1cc2cnc(Nc3ccc(N4CCNCC4C)c(F)c3)nc2n(Cc2sccc2CCOC)c1=O.CC(C)C#Cc1cc2cnc(Nc3ccc(N4CCN5CCCC5C4)cc3)nc2n(Cc2cnsc2C(F)(F)F)c1=O.CCOC#Cc1cc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(F)c3)nc2n(C2CCCC2)c1=O.O=c1c(C#CC2CC2)cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc2n1Cc1ccsc1-n1cccn1.

What is the InChIKey of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(3-methylbut-1-ynyl)-8-[[5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(2-cyclopropylethynyl)-8-[(2-pyrazol-1-ylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-ethoxyethynyl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[3-(2-methoxyethyl)thiophen-2-yl]methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one?

The InChIKey is IOYRJCIXBGSBOD-QSNNJQNHSA-N. The full InChI is InChI=1S/C30H27ClN8OS.C30H30F3N7OS.C29H31FN6O2S.C28H33FN6O2/c31-25-17-24(6-7-26(25)37-13-10-32-11-14-37)35-30-33-18-23-16-21(5-4-20-2-3-20)28(40)38(27(23)36-30)19-22-8-15-41-29(22)39-12-1-9-34-39;1-19(2)5-6-20-14-21-15-34-29(37-27(21)40(28(20)41)17-22-16-35-42-26(22)30(31,32)33)36-23-7-9-24(10-8-23)39-13-12-38-11-3-4-25(38)18-39;1-4-5-21-14-22-17-32-29(33-23-6-7-25(24(30)15-23)35-11-10-31-16-19(35)2)34-27(22)36(28(21)37)18-26-20(8-12-38-3)9-13-39-26;1-4-37-12-11-20-13-21-15-30-28(33-26(21)35(27(20)36)23-7-5-6-8-23)32-22-9-10-25(24(29)14-22)34-16-18(2)31-19(3)17-34/h1,6-9,12,15-18,20,32H,2-3,10-11,13-14,19H2,(H,33,35,36);7-10,14-16,19,25H,3-4,11-13,17-18H2,1-2H3,(H,34,36,37);6-7,9,13-15,17,19,31H,8,10-12,16,18H2,1-3H3,(H,32,33,34);9-10,13-15,18-19,23,31H,4-8,16-17H2,1-3H3,(H,30,32,33)/t;;;18-,19+.

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-(3-methylbut-1-ynyl)-8-[[5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(2-cyclopropylethynyl)-8-[(2-pyrazol-1-ylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-ethoxyethynyl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[3-(2-methoxyethyl)thiophen-2-yl]methyl]-6-prop-1-ynylpyrido[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-(3-methylbut-1-ynyl)-8-[[5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(2-cyclopropylethynyl)-8-[(2-pyrazol-1-ylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-ethoxyethynyl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[3-(2-methoxyethyl)thiophen-2-yl]methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2228.08 g/mol, XLogP of 18.47, 24 rotatable bonds, 7 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]-6-(3-methylbut-1-ynyl)-8-[[5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(2-cyclopropylethynyl)-8-[(2-pyrazol-1-ylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-ethoxyethynyl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[3-(2-methoxyethyl)thiophen-2-yl]methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 158763474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).