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-(4-aminocyclohexyl)ethynyl]-2-(3-chloro-4-piperazin-1-ylanilino)-8-ethylpyrido[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

C121H127Cl2F4N25O5 — CID 162037987

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-(4-aminocyclohexyl)ethynyl]-2-(3-chloro-4-piperazin-1-ylanilino)-8-ethylpyrido[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

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-(4-aminocyclohexyl)ethynyl]-2-(3-chloro-4-piperazin-1-ylanilino)-8-ethylpyrido[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 (PubChem CID 162037987) has the molecular formula C121H127Cl2F4N25O5 and a molecular weight of 2158.41 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-(4-aminocyclohexyl)ethynyl]-2-(3-chloro-4-piperazin-1-ylanilino)-8-ethylpyrido[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.

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-(4-aminocyclohexyl)ethynyl]-2-(3-chloro-4-piperazin-1-ylanilino)-8-ethylpyrido[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
• PubChem CID: 162037987
• Molecular Formula: C121H127Cl2F4N25O5
• Molecular Weight: 2158.41 g/mol
• Exact Mass: 2155.98
• 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-(4-aminocyclohexyl)ethynyl]-2-(3-chloro-4-piperazin-1-ylanilino)-8-ethylpyrido[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
• 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.CCn1c(=O)c(C#CC2CCC(N)CC2)cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc21.COCCc1ccccc1Cn1c(=O)c(C#CC2CC2)cc2cnc(Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)nc21
• InChI: InChI=1S/C33H33F3N6O2.C32H35FN6O.C29H27ClN6O.C27H32ClN7O/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;1-2-35-25-20(15-19(26(35)36)6-3-18-4-7-21(29)8-5-18)17-31-27(33-25)32-22-9-10-24(23(28)16-22)34-13-11-30-12-14-34/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);9-10,15-18,21,30H,2,4-5,7-8,11-14,29H2,1H3,(H,31,32,33)/t;21-,22+
• InChIKey: YWXBFSRUPLGYID-RHHOCFJJSA-N
• XLogP: 18.36
• TPSA: 326.78 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 30
• Rotatable Bonds: 23
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2158.41
LogP ≤ 5	18.36
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	30

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-(4-aminocyclohexyl)ethynyl]-2-(3-chloro-4-piperazin-1-ylanilino)-8-ethylpyrido[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?

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-(4-aminocyclohexyl)ethynyl]-2-(3-chloro-4-piperazin-1-ylanilino)-8-ethylpyrido[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 (CID 162037987) 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-(4-aminocyclohexyl)ethynyl]-2-(3-chloro-4-piperazin-1-ylanilino)-8-ethylpyrido[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.

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-(4-aminocyclohexyl)ethynyl]-2-(3-chloro-4-piperazin-1-ylanilino)-8-ethylpyrido[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?

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-(4-aminocyclohexyl)ethynyl]-2-(3-chloro-4-piperazin-1-ylanilino)-8-ethylpyrido[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 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.CCn1c(=O)c(C#CC2CCC(N)CC2)cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc21.COCCc1ccccc1Cn1c(=O)c(C#CC2CC2)cc2cnc(Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)nc21.

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-(4-aminocyclohexyl)ethynyl]-2-(3-chloro-4-piperazin-1-ylanilino)-8-ethylpyrido[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?

The InChIKey is YWXBFSRUPLGYID-RHHOCFJJSA-N. The full InChI is InChI=1S/C33H33F3N6O2.C32H35FN6O.C29H27ClN6O.C27H32ClN7O/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;1-2-35-25-20(15-19(26(35)36)6-3-18-4-7-21(29)8-5-18)17-31-27(33-25)32-22-9-10-24(23(28)16-22)34-13-11-30-12-14-34/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);9-10,15-18,21,30H,2,4-5,7-8,11-14,29H2,1H3,(H,31,32,33)/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-(4-aminocyclohexyl)ethynyl]-2-(3-chloro-4-piperazin-1-ylanilino)-8-ethylpyrido[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?

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-(4-aminocyclohexyl)ethynyl]-2-(3-chloro-4-piperazin-1-ylanilino)-8-ethylpyrido[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 has a molecular weight of 2158.41 g/mol, XLogP of 18.36, 23 rotatable bonds, 8 hydrogen bond donors, and 30 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-(4-aminocyclohexyl)ethynyl]-2-(3-chloro-4-piperazin-1-ylanilino)-8-ethylpyrido[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 is sourced from PubChem (CID 162037987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).