2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[2-(1-ethylpiperidin-4-yl)ethynyl]-8-[(4-methylsulfanyl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopropylethynyl)-8-(oxan-4-yl)-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[[2-fluoro-6-(2,2,2-trifluoroethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-prop-1-ynyl-8-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;dihydrate

C118H129F8N27O7S3 — CID 158573534

About 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[2-(1-ethylpiperidin-4-yl)ethynyl]-8-[(4-methylsulfanyl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopropylethynyl)-8-(oxan-4-yl)-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[[2-fluoro-6-(2,2,2-trifluoroethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-prop-1-ynyl-8-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;dihydrate

2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[2-(1-ethylpiperidin-4-yl)ethynyl]-8-[(4-methylsulfanyl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopropylethynyl)-8-(oxan-4-yl)-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[[2-fluoro-6-(2,2,2-trifluoroethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-prop-1-ynyl-8-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;dihydrate (PubChem CID 158573534) has the molecular formula C118H129F8N27O7S3 and a molecular weight of 2285.70 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-(1-ethylpiperidin-4-yl)ethynyl]-8-[(4-methylsulfanyl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopropylethynyl)-8-(oxan-4-yl)-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[[2-fluoro-6-(2,2,2-trifluoroethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-prop-1-ynyl-8-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;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-(1-ethylpiperidin-4-yl)ethynyl]-8-[(4-methylsulfanyl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopropylethynyl)-8-(oxan-4-yl)-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[[2-fluoro-6-(2,2,2-trifluoroethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-prop-1-ynyl-8-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;dihydrate
• PubChem CID: 158573534
• Molecular Formula: C118H129F8N27O7S3
• Molecular Weight: 2285.70 g/mol
• Exact Mass: 2283.96
• IUPAC Name: 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[2-(1-ethylpiperidin-4-yl)ethynyl]-8-[(4-methylsulfanyl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopropylethynyl)-8-(oxan-4-yl)-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[[2-fluoro-6-(2,2,2-trifluoroethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-prop-1-ynyl-8-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;dihydrate
• SMILES: C#Cc1cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2n(Cc2c(F)cccc2CC(F)(F)F)c1=O.CC#Cc1cc2cnc(Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)nc2n(Cc2cccn2-c2nccs2)c1=O.CCN1CCC(C#Cc2cc3cnc(Nc4ccc(N5CCN6CCCC6C5)cc4)nc3n(Cc3scnc3SC)c2=O)CC1.O.O.O=c1c(C#CC2CC2)cc2cnc(Nc3ccc(C4CCNC4)cc3)nc2n1C1CCOCC1.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C34H40N8OS2.C29H25F3N8OS.C28H23F5N6O.C27H29N5O2.2H2O.4H2/c1-3-39-15-12-24(13-16-39)6-7-25-19-26-20-35-34(38-31(26)42(33(25)43)22-30-32(44-2)36-23-45-30)37-27-8-10-28(11-9-27)41-18-17-40-14-4-5-29(40)21-41;1-2-4-19-15-20-17-35-27(36-21-6-7-24(23(16-21)29(30,31)32)38-12-8-33-9-13-38)37-25(20)40(26(19)41)18-22-5-3-11-39(22)28-34-10-14-42-28;1-2-17-12-19-15-35-27(36-20-6-7-24(23(30)13-20)38-10-8-34-9-11-38)37-25(19)39(26(17)40)16-21-18(14-28(31,32)33)4-3-5-22(21)29;33-26-20(4-3-18-1-2-18)15-22-17-29-27(31-25(22)32(26)24-10-13-34-14-11-24)30-23-7-5-19(6-8-23)21-9-12-28-16-21;;;;;;/h8-11,19-20,23-24,29H,3-5,12-18,21-22H2,1-2H3,(H,35,37,38);3,5-7,10-11,14-17,33H,8-9,12-13,18H2,1H3,(H,35,36,37);1,3-7,12-13,15,34H,8-11,14,16H2,(H,35,36,37);5-8,15,17-18,21,24,28H,1-2,9-14,16H2,(H,29,30,31);2*1H2;4*1H
• InChIKey: PXHKRJKECTUWAO-UHFFFAOYSA-N
• XLogP: 17.18
• TPSA: 394.47 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 35
• Rotatable Bonds: 23
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2285.70
LogP ≤ 5	17.18
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	35

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-[2-(1-ethylpiperidin-4-yl)ethynyl]-8-[(4-methylsulfanyl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopropylethynyl)-8-(oxan-4-yl)-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[[2-fluoro-6-(2,2,2-trifluoroethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-prop-1-ynyl-8-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;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-(1-ethylpiperidin-4-yl)ethynyl]-8-[(4-methylsulfanyl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopropylethynyl)-8-(oxan-4-yl)-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[[2-fluoro-6-(2,2,2-trifluoroethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-prop-1-ynyl-8-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;dihydrate (CID 158573534) is 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[2-(1-ethylpiperidin-4-yl)ethynyl]-8-[(4-methylsulfanyl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopropylethynyl)-8-(oxan-4-yl)-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[[2-fluoro-6-(2,2,2-trifluoroethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-prop-1-ynyl-8-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;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-(1-ethylpiperidin-4-yl)ethynyl]-8-[(4-methylsulfanyl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopropylethynyl)-8-(oxan-4-yl)-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[[2-fluoro-6-(2,2,2-trifluoroethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-prop-1-ynyl-8-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;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-(1-ethylpiperidin-4-yl)ethynyl]-8-[(4-methylsulfanyl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopropylethynyl)-8-(oxan-4-yl)-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[[2-fluoro-6-(2,2,2-trifluoroethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-prop-1-ynyl-8-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;dihydrate is C#Cc1cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2n(Cc2c(F)cccc2CC(F)(F)F)c1=O.CC#Cc1cc2cnc(Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)nc2n(Cc2cccn2-c2nccs2)c1=O.CCN1CCC(C#Cc2cc3cnc(Nc4ccc(N5CCN6CCCC6C5)cc4)nc3n(Cc3scnc3SC)c2=O)CC1.O.O.O=c1c(C#CC2CC2)cc2cnc(Nc3ccc(C4CCNC4)cc3)nc2n1C1CCOCC1.[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-(1-ethylpiperidin-4-yl)ethynyl]-8-[(4-methylsulfanyl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopropylethynyl)-8-(oxan-4-yl)-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[[2-fluoro-6-(2,2,2-trifluoroethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-prop-1-ynyl-8-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;dihydrate?

The InChIKey is PXHKRJKECTUWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N8OS2.C29H25F3N8OS.C28H23F5N6O.C27H29N5O2.2H2O.4H2/c1-3-39-15-12-24(13-16-39)6-7-25-19-26-20-35-34(38-31(26)42(33(25)43)22-30-32(44-2)36-23-45-30)37-27-8-10-28(11-9-27)41-18-17-40-14-4-5-29(40)21-41;1-2-4-19-15-20-17-35-27(36-21-6-7-24(23(16-21)29(30,31)32)38-12-8-33-9-13-38)37-25(20)40(26(19)41)18-22-5-3-11-39(22)28-34-10-14-42-28;1-2-17-12-19-15-35-27(36-20-6-7-24(23(30)13-20)38-10-8-34-9-11-38)37-25(19)39(26(17)40)16-21-18(14-28(31,32)33)4-3-5-22(21)29;33-26-20(4-3-18-1-2-18)15-22-17-29-27(31-25(22)32(26)24-10-13-34-14-11-24)30-23-7-5-19(6-8-23)21-9-12-28-16-21;;;;;;/h8-11,19-20,23-24,29H,3-5,12-18,21-22H2,1-2H3,(H,35,37,38);3,5-7,10-11,14-17,33H,8-9,12-13,18H2,1H3,(H,35,36,37);1,3-7,12-13,15,34H,8-11,14,16H2,(H,35,36,37);5-8,15,17-18,21,24,28H,1-2,9-14,16H2,(H,29,30,31);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-(1-ethylpiperidin-4-yl)ethynyl]-8-[(4-methylsulfanyl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopropylethynyl)-8-(oxan-4-yl)-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[[2-fluoro-6-(2,2,2-trifluoroethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-prop-1-ynyl-8-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;dihydrate?

2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[2-(1-ethylpiperidin-4-yl)ethynyl]-8-[(4-methylsulfanyl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopropylethynyl)-8-(oxan-4-yl)-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[[2-fluoro-6-(2,2,2-trifluoroethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-prop-1-ynyl-8-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;dihydrate has a molecular weight of 2285.70 g/mol, XLogP of 17.18, 23 rotatable bonds, 7 hydrogen bond donors, and 35 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-(1-ethylpiperidin-4-yl)ethynyl]-8-[(4-methylsulfanyl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopropylethynyl)-8-(oxan-4-yl)-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[[2-fluoro-6-(2,2,2-trifluoroethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-prop-1-ynyl-8-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;dihydrate is sourced from PubChem (CID 158573534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).