2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[(3-chlorophenyl)methyl]-6-ethynylpyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopropylethynyl)-8-[[2-(2-methoxyethyl)phenyl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-[(4-propan-2-ylphenyl)methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-ynyl)-2-(4-pyrrolidin-3-ylanilino)-8-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen

C123H130ClF7N24O5 — CID 159162137

About 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[(3-chlorophenyl)methyl]-6-ethynylpyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopropylethynyl)-8-[[2-(2-methoxyethyl)phenyl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-[(4-propan-2-ylphenyl)methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-ynyl)-2-(4-pyrrolidin-3-ylanilino)-8-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen

2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[(3-chlorophenyl)methyl]-6-ethynylpyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopropylethynyl)-8-[[2-(2-methoxyethyl)phenyl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-[(4-propan-2-ylphenyl)methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-ynyl)-2-(4-pyrrolidin-3-ylanilino)-8-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen (PubChem CID 159162137) has the molecular formula C123H130ClF7N24O5 and a molecular weight of 2192.99 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-[(3-chlorophenyl)methyl]-6-ethynylpyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopropylethynyl)-8-[[2-(2-methoxyethyl)phenyl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-[(4-propan-2-ylphenyl)methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-ynyl)-2-(4-pyrrolidin-3-ylanilino)-8-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen.

Molecular Properties

• Compound Name: 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[(3-chlorophenyl)methyl]-6-ethynylpyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopropylethynyl)-8-[[2-(2-methoxyethyl)phenyl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-[(4-propan-2-ylphenyl)methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-ynyl)-2-(4-pyrrolidin-3-ylanilino)-8-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen
• PubChem CID: 159162137
• Molecular Formula: C123H130ClF7N24O5
• Molecular Weight: 2192.99 g/mol
• Exact Mass: 2191.02
• IUPAC Name: 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[(3-chlorophenyl)methyl]-6-ethynylpyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopropylethynyl)-8-[[2-(2-methoxyethyl)phenyl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-[(4-propan-2-ylphenyl)methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-ynyl)-2-(4-pyrrolidin-3-ylanilino)-8-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen
• SMILES: C#Cc1cc2cnc(Nc3ccc(N4CCN5CCCC5C4)cc3)nc2n(Cc2cccc(Cl)c2)c1=O.CC#Cc1cc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(F)c3)nc2n(Cc2ccc(C(C)C)cc2)c1=O.CC(C)C#Cc1cc2cnc(Nc3ccc(C4CCNC4)cc3)nc2n(Cc2cnccc2C(F)(F)F)c1=O.COCCc1ccccc1Cn1c(=O)c(C#CC2CC2)cc2cnc(Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)nc21.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C33H33F3N6O2.C32H35FN6O.C29H27ClN6O.C29H27F3N6O.4H2/c1-44-17-12-23-4-2-3-5-25(23)21-42-30-26(18-24(31(42)43)9-8-22-6-7-22)20-38-32(40-30)39-27-10-11-29(28(19-27)33(34,35)36)41-15-13-37-14-16-41;1-6-7-25-14-26-16-34-32(36-27-12-13-29(28(33)15-27)38-17-21(4)35-22(5)18-38)37-30(26)39(31(25)40)19-23-8-10-24(11-9-23)20(2)3;1-2-21-16-22-17-31-29(33-27(22)36(28(21)37)18-20-5-3-6-23(30)15-20)32-24-8-10-25(11-9-24)35-14-13-34-12-4-7-26(34)19-35;1-18(2)3-4-20-13-22-16-35-28(36-24-7-5-19(6-8-24)21-9-11-33-14-21)37-26(22)38(27(20)39)17-23-15-34-12-10-25(23)29(30,31)32;;;;/h2-5,10-11,18-20,22,37H,6-7,12-17,21H2,1H3,(H,38,39,40);8-16,20-22,35H,17-19H2,1-5H3,(H,34,36,37);1,3,5-6,8-11,15-17,26H,4,7,12-14,18-19H2,(H,31,32,33);5-8,10,12-13,15-16,18,21,33H,9,11,14,17H2,1-2H3,(H,35,36,37);4*1H/t;21-,22+
• InChIKey: KKPRNUIRNWHHST-GCZJAOOCSA-N
• XLogP: 20.93
• TPSA: 310.41 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 29
• Rotatable Bonds: 24
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2192.99
LogP ≤ 5	20.93
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	29

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]-8-[(3-chlorophenyl)methyl]-6-ethynylpyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopropylethynyl)-8-[[2-(2-methoxyethyl)phenyl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-[(4-propan-2-ylphenyl)methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-ynyl)-2-(4-pyrrolidin-3-ylanilino)-8-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?

The IUPAC name of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[(3-chlorophenyl)methyl]-6-ethynylpyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopropylethynyl)-8-[[2-(2-methoxyethyl)phenyl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-[(4-propan-2-ylphenyl)methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-ynyl)-2-(4-pyrrolidin-3-ylanilino)-8-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen (CID 159162137) is 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[(3-chlorophenyl)methyl]-6-ethynylpyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopropylethynyl)-8-[[2-(2-methoxyethyl)phenyl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-[(4-propan-2-ylphenyl)methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-ynyl)-2-(4-pyrrolidin-3-ylanilino)-8-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen.

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-[(3-chlorophenyl)methyl]-6-ethynylpyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopropylethynyl)-8-[[2-(2-methoxyethyl)phenyl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-[(4-propan-2-ylphenyl)methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-ynyl)-2-(4-pyrrolidin-3-ylanilino)-8-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?

The canonical SMILES for 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[(3-chlorophenyl)methyl]-6-ethynylpyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopropylethynyl)-8-[[2-(2-methoxyethyl)phenyl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-[(4-propan-2-ylphenyl)methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-ynyl)-2-(4-pyrrolidin-3-ylanilino)-8-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen is C#Cc1cc2cnc(Nc3ccc(N4CCN5CCCC5C4)cc3)nc2n(Cc2cccc(Cl)c2)c1=O.CC#Cc1cc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(F)c3)nc2n(Cc2ccc(C(C)C)cc2)c1=O.CC(C)C#Cc1cc2cnc(Nc3ccc(C4CCNC4)cc3)nc2n(Cc2cnccc2C(F)(F)F)c1=O.COCCc1ccccc1Cn1c(=O)c(C#CC2CC2)cc2cnc(Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)nc21.[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[(3-chlorophenyl)methyl]-6-ethynylpyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopropylethynyl)-8-[[2-(2-methoxyethyl)phenyl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-[(4-propan-2-ylphenyl)methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-ynyl)-2-(4-pyrrolidin-3-ylanilino)-8-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?

The InChIKey is KKPRNUIRNWHHST-GCZJAOOCSA-N. The full InChI is InChI=1S/C33H33F3N6O2.C32H35FN6O.C29H27ClN6O.C29H27F3N6O.4H2/c1-44-17-12-23-4-2-3-5-25(23)21-42-30-26(18-24(31(42)43)9-8-22-6-7-22)20-38-32(40-30)39-27-10-11-29(28(19-27)33(34,35)36)41-15-13-37-14-16-41;1-6-7-25-14-26-16-34-32(36-27-12-13-29(28(33)15-27)38-17-21(4)35-22(5)18-38)37-30(26)39(31(25)40)19-23-8-10-24(11-9-23)20(2)3;1-2-21-16-22-17-31-29(33-27(22)36(28(21)37)18-20-5-3-6-23(30)15-20)32-24-8-10-25(11-9-24)35-14-13-34-12-4-7-26(34)19-35;1-18(2)3-4-20-13-22-16-35-28(36-24-7-5-19(6-8-24)21-9-11-33-14-21)37-26(22)38(27(20)39)17-23-15-34-12-10-25(23)29(30,31)32;;;;/h2-5,10-11,18-20,22,37H,6-7,12-17,21H2,1H3,(H,38,39,40);8-16,20-22,35H,17-19H2,1-5H3,(H,34,36,37);1,3,5-6,8-11,15-17,26H,4,7,12-14,18-19H2,(H,31,32,33);5-8,10,12-13,15-16,18,21,33H,9,11,14,17H2,1-2H3,(H,35,36,37);4*1H/t;21-,22+;;;;;;.

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-[(3-chlorophenyl)methyl]-6-ethynylpyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopropylethynyl)-8-[[2-(2-methoxyethyl)phenyl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-[(4-propan-2-ylphenyl)methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-ynyl)-2-(4-pyrrolidin-3-ylanilino)-8-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?

2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[(3-chlorophenyl)methyl]-6-ethynylpyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopropylethynyl)-8-[[2-(2-methoxyethyl)phenyl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-[(4-propan-2-ylphenyl)methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-ynyl)-2-(4-pyrrolidin-3-ylanilino)-8-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen has a molecular weight of 2192.99 g/mol, XLogP of 20.93, 24 rotatable bonds, 7 hydrogen bond donors, and 29 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-[(3-chlorophenyl)methyl]-6-ethynylpyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopropylethynyl)-8-[[2-(2-methoxyethyl)phenyl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-[(4-propan-2-ylphenyl)methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-ynyl)-2-(4-pyrrolidin-3-ylanilino)-8-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen is sourced from PubChem (CID 159162137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).