2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(2-cyclopropylethynyl)-8-[(3-morpholin-4-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[[2-(oxan-4-yl)phenyl]methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[5-(1,3-thiazol-2-yl)-1,3-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-(1-methylsulfanylpiperidin-4-yl)ethynyl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate

C123H138ClF5N28O9S2 — CID 160704267

About 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(2-cyclopropylethynyl)-8-[(3-morpholin-4-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[[2-(oxan-4-yl)phenyl]methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[5-(1,3-thiazol-2-yl)-1,3-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-(1-methylsulfanylpiperidin-4-yl)ethynyl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate

2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(2-cyclopropylethynyl)-8-[(3-morpholin-4-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[[2-(oxan-4-yl)phenyl]methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[5-(1,3-thiazol-2-yl)-1,3-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-(1-methylsulfanylpiperidin-4-yl)ethynyl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate (PubChem CID 160704267) has the molecular formula C123H138ClF5N28O9S2 and a molecular weight of 2347.22 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-(2-cyclopropylethynyl)-8-[(3-morpholin-4-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[[2-(oxan-4-yl)phenyl]methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[5-(1,3-thiazol-2-yl)-1,3-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-(1-methylsulfanylpiperidin-4-yl)ethynyl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate.

Molecular Properties

• Compound Name: 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(2-cyclopropylethynyl)-8-[(3-morpholin-4-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[[2-(oxan-4-yl)phenyl]methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[5-(1,3-thiazol-2-yl)-1,3-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-(1-methylsulfanylpiperidin-4-yl)ethynyl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate
• PubChem CID: 160704267
• Molecular Formula: C123H138ClF5N28O9S2
• Molecular Weight: 2347.22 g/mol
• Exact Mass: 2345.03
• IUPAC Name: 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(2-cyclopropylethynyl)-8-[(3-morpholin-4-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[[2-(oxan-4-yl)phenyl]methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[5-(1,3-thiazol-2-yl)-1,3-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-(1-methylsulfanylpiperidin-4-yl)ethynyl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate
• SMILES: C#Cc1cc2cnc(Nc3ccc(N4CCNCC4C)c(F)c3)nc2n(Cc2ncoc2-c2nccs2)c1=O.CC#Cc1cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc2n(Cc2ccccc2C2CCOCC2)c1=O.CSN1CCC(C#Cc2cc3cnc(Nc4ccc(N5CCNC(C)C5)c(F)c4)nc3n(CC(F)(F)F)c2=O)CC1.O.O.O=c1c(C#CC2CC2)cc2cnc(Nc3ccc(N4CCN5CCCC5C4)cc3)nc2n1Cc1cccc(N2CCOCC2)c1.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C36H39N7O2.C32H33ClN6O2.C28H31F4N7OS.C27H23FN8O2S.2H2O.4H2/c44-35-28(9-8-26-6-7-26)22-29-23-37-36(38-30-10-12-31(13-11-30)42-16-15-40-14-2-5-33(40)25-42)39-34(29)43(35)24-27-3-1-4-32(21-27)41-17-19-45-20-18-41;1-2-5-23-18-25-20-35-32(36-26-8-9-29(28(33)19-26)38-14-12-34-13-15-38)37-30(25)39(31(23)40)21-24-6-3-4-7-27(24)22-10-16-41-17-11-22;1-18-16-37(12-9-33-18)24-6-5-22(14-23(24)29)35-27-34-15-21-13-20(4-3-19-7-10-38(41-2)11-8-19)26(40)39(25(21)36-27)17-28(30,31)32;1-3-17-10-18-13-31-27(33-19-4-5-22(20(28)11-19)35-8-6-29-12-16(35)2)34-24(18)36(26(17)37)14-21-23(38-15-32-21)25-30-7-9-39-25;;;;;;/h1,3-4,10-13,21-23,26,33H,2,5-7,14-20,24-25H2,(H,37,38,39);3-4,6-9,18-20,22,34H,10-17,21H2,1H3,(H,35,36,37);5-6,13-15,18-19,33H,7-12,16-17H2,1-2H3,(H,34,35,36);1,4-5,7,9-11,13,15-16,29H,6,8,12,14H2,2H3,(H,31,33,34);2*1H2;4*1H
• InChIKey: VIDDVUQADANENC-UHFFFAOYSA-N
• XLogP: 16.70
• TPSA: 418.39 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 37
• Rotatable Bonds: 23
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2347.22
LogP ≤ 5	16.70
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', '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-(2-cyclopropylethynyl)-8-[(3-morpholin-4-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[[2-(oxan-4-yl)phenyl]methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[5-(1,3-thiazol-2-yl)-1,3-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-(1-methylsulfanylpiperidin-4-yl)ethynyl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate?

The IUPAC name of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(2-cyclopropylethynyl)-8-[(3-morpholin-4-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[[2-(oxan-4-yl)phenyl]methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[5-(1,3-thiazol-2-yl)-1,3-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-(1-methylsulfanylpiperidin-4-yl)ethynyl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate (CID 160704267) is 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(2-cyclopropylethynyl)-8-[(3-morpholin-4-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[[2-(oxan-4-yl)phenyl]methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[5-(1,3-thiazol-2-yl)-1,3-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-(1-methylsulfanylpiperidin-4-yl)ethynyl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate.

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-(2-cyclopropylethynyl)-8-[(3-morpholin-4-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[[2-(oxan-4-yl)phenyl]methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[5-(1,3-thiazol-2-yl)-1,3-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-(1-methylsulfanylpiperidin-4-yl)ethynyl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate?

The canonical SMILES for 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(2-cyclopropylethynyl)-8-[(3-morpholin-4-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[[2-(oxan-4-yl)phenyl]methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[5-(1,3-thiazol-2-yl)-1,3-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-(1-methylsulfanylpiperidin-4-yl)ethynyl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate is C#Cc1cc2cnc(Nc3ccc(N4CCNCC4C)c(F)c3)nc2n(Cc2ncoc2-c2nccs2)c1=O.CC#Cc1cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc2n(Cc2ccccc2C2CCOCC2)c1=O.CSN1CCC(C#Cc2cc3cnc(Nc4ccc(N5CCNC(C)C5)c(F)c4)nc3n(CC(F)(F)F)c2=O)CC1.O.O.O=c1c(C#CC2CC2)cc2cnc(Nc3ccc(N4CCN5CCCC5C4)cc3)nc2n1Cc1cccc(N2CCOCC2)c1.[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]-6-(2-cyclopropylethynyl)-8-[(3-morpholin-4-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[[2-(oxan-4-yl)phenyl]methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[5-(1,3-thiazol-2-yl)-1,3-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-(1-methylsulfanylpiperidin-4-yl)ethynyl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate?

The InChIKey is VIDDVUQADANENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N7O2.C32H33ClN6O2.C28H31F4N7OS.C27H23FN8O2S.2H2O.4H2/c44-35-28(9-8-26-6-7-26)22-29-23-37-36(38-30-10-12-31(13-11-30)42-16-15-40-14-2-5-33(40)25-42)39-34(29)43(35)24-27-3-1-4-32(21-27)41-17-19-45-20-18-41;1-2-5-23-18-25-20-35-32(36-26-8-9-29(28(33)19-26)38-14-12-34-13-15-38)37-30(25)39(31(23)40)21-24-6-3-4-7-27(24)22-10-16-41-17-11-22;1-18-16-37(12-9-33-18)24-6-5-22(14-23(24)29)35-27-34-15-21-13-20(4-3-19-7-10-38(41-2)11-8-19)26(40)39(25(21)36-27)17-28(30,31)32;1-3-17-10-18-13-31-27(33-19-4-5-22(20(28)11-19)35-8-6-29-12-16(35)2)34-24(18)36(26(17)37)14-21-23(38-15-32-21)25-30-7-9-39-25;;;;;;/h1,3-4,10-13,21-23,26,33H,2,5-7,14-20,24-25H2,(H,37,38,39);3-4,6-9,18-20,22,34H,10-17,21H2,1H3,(H,35,36,37);5-6,13-15,18-19,33H,7-12,16-17H2,1-2H3,(H,34,35,36);1,4-5,7,9-11,13,15-16,29H,6,8,12,14H2,2H3,(H,31,33,34);2*1H2;4*1H.

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-(2-cyclopropylethynyl)-8-[(3-morpholin-4-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[[2-(oxan-4-yl)phenyl]methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[5-(1,3-thiazol-2-yl)-1,3-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-(1-methylsulfanylpiperidin-4-yl)ethynyl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate?

2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(2-cyclopropylethynyl)-8-[(3-morpholin-4-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[[2-(oxan-4-yl)phenyl]methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[5-(1,3-thiazol-2-yl)-1,3-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-(1-methylsulfanylpiperidin-4-yl)ethynyl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate has a molecular weight of 2347.22 g/mol, XLogP of 16.70, 23 rotatable bonds, 7 hydrogen bond donors, and 37 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-(2-cyclopropylethynyl)-8-[(3-morpholin-4-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[[2-(oxan-4-yl)phenyl]methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[5-(1,3-thiazol-2-yl)-1,3-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-(1-methylsulfanylpiperidin-4-yl)ethynyl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate is sourced from PubChem (CID 160704267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).