6-[2-(cyclopenten-1-yl)ethynyl]-8-[(3-morpholin-4-ylthiophen-2-yl)methyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopropylethynyl)-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-8-[[1-methyl-4-(oxan-4-yl)pyrazol-3-yl]methyl]-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-ynyl)-2-(4-piperidin-3-ylanilino)-8-[[3-(1,3-thiazol-2-yl)pyrazin-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen
C120H133F3N28O7S2 — CID 158817137
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC6-[2-(cyclopenten-1-yl)ethynyl]-8-[(3-morpholin-4-ylthiophen-2-yl)methyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopropylethynyl)-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-8-[[1-methyl-4-(oxan-4-yl)pyrazol-3-yl]methyl]-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-ynyl)-2-(4-piperidin-3-ylanilino)-8-[[3-(1,3-thiazol-2-yl)pyrazin-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen
SMILESCC(C)C#Cc1cc2cnc(Nc3ccc(C4CCCNC4)cc3)nc2n(Cc2nccnc2-c2nccs2)c1=O.CCOC#Cc1cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(Cc2nn(C)cc2C2CCOCC2)c1=O.CN1CCC(c2ccc(Nc3ncc4cc(C#CC5CC5)c(=O)n(CC(F)(F)F)c4n3)cc2)C1.O=c1c(C#CC2=CCCC2)cc2cnc(Nc3ccc(NC4CCNC4)cc3)nc2n1Cc1sccc1N1CCOCC1.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C33H35N7O2S.C31H36N8O3.C31H30N8OS.C25H24F3N5O.4H2/c41-32-24(6-5-23-3-1-2-4-23)19-25-20-35-33(37-27-9-7-26(8-10-27)36-28-11-13-34-21-28)38-31(25)40(32)22-30-29(12-18-43-30)39-14-16-42-17-15-39;1-3-41-15-10-23-18-24-19-33-31(34-25-4-6-26(7-5-25)38-13-11-32-12-14-38)35-29(24)39(30(23)40)21-28-27(20-37(2)36-28)22-8-16-42-17-9-22;1-20(2)5-6-22-16-24-18-36-31(37-25-9-7-21(8-10-25)23-4-3-11-32-17-23)38-28(24)39(30(22)40)19-26-27(34-13-12-33-26)29-35-14-15-41-29;1-32-11-10-19(14-32)17-6-8-21(9-7-17)30-24-29-13-20-12-18(5-4-16-2-3-16)23(34)33(22(20)31-24)15-25(26,27)28;;;;/h3,7-10,12,18-20,28,34,36H,1-2,4,11,13-17,21-22H2,(H,35,37,38);4-7,18-20,22,32H,3,8-9,11-14,16-17,21H2,1-2H3,(H,33,34,35);7-10,12-16,18,20,23,32H,3-4,11,17,19H2,1-2H3,(H,36,37,38);6-9,12-13,16,19H,2-3,10-11,14-15H2,1H3,(H,29,30,31);4*1H
InChIKeyIVKGHKAAPGVVFQ-UHFFFAOYSA-N
MW2200.70 g/mol
LogP17.92
Rot. Bonds24
About 6-[2-(cyclopenten-1-yl)ethynyl]-8-[(3-morpholin-4-ylthiophen-2-yl)methyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopropylethynyl)-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-8-[[1-methyl-4-(oxan-4-yl)pyrazol-3-yl]methyl]-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-ynyl)-2-(4-piperidin-3-ylanilino)-8-[[3-(1,3-thiazol-2-yl)pyrazin-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen
6-[2-(cyclopenten-1-yl)ethynyl]-8-[(3-morpholin-4-ylthiophen-2-yl)methyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopropylethynyl)-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-8-[[1-methyl-4-(oxan-4-yl)pyrazol-3-yl]methyl]-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-ynyl)-2-(4-piperidin-3-ylanilino)-8-[[3-(1,3-thiazol-2-yl)pyrazin-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen (PubChem CID 158817137) has the molecular formula C120H133F3N28O7S2 and a molecular weight of 2200.70 g/mol. Its IUPAC name is 6-[2-(cyclopenten-1-yl)ethynyl]-8-[(3-morpholin-4-ylthiophen-2-yl)methyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopropylethynyl)-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-8-[[1-methyl-4-(oxan-4-yl)pyrazol-3-yl]methyl]-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-ynyl)-2-(4-piperidin-3-ylanilino)-8-[[3-(1,3-thiazol-2-yl)pyrazin-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen.
Molecular Properties
| Compound Name | 6-[2-(cyclopenten-1-yl)ethynyl]-8-[(3-morpholin-4-ylthiophen-2-yl)methyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopropylethynyl)-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-8-[[1-methyl-4-(oxan-4-yl)pyrazol-3-yl]methyl]-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-ynyl)-2-(4-piperidin-3-ylanilino)-8-[[3-(1,3-thiazol-2-yl)pyrazin-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen |
|---|---|
| PubChem CID | 158817137 |
| Molecular Formula | C120H133F3N28O7S2 |
| Molecular Weight | 2200.70 g/mol |
| Exact Mass | 2199.03 |
| IUPAC Name | 6-[2-(cyclopenten-1-yl)ethynyl]-8-[(3-morpholin-4-ylthiophen-2-yl)methyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopropylethynyl)-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-8-[[1-methyl-4-(oxan-4-yl)pyrazol-3-yl]methyl]-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-ynyl)-2-(4-piperidin-3-ylanilino)-8-[[3-(1,3-thiazol-2-yl)pyrazin-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen |
| SMILES | CC(C)C#Cc1cc2cnc(Nc3ccc(C4CCCNC4)cc3)nc2n(Cc2nccnc2-c2nccs2)c1=O.CCOC#Cc1cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(Cc2nn(C)cc2C2CCOCC2)c1=O.CN1CCC(c2ccc(Nc3ncc4cc(C#CC5CC5)c(=O)n(CC(F)(F)F)c4n3)cc2)C1.O=c1c(C#CC2=CCCC2)cc2cnc(Nc3ccc(NC4CCNC4)cc3)nc2n1Cc1sccc1N1CCOCC1.[H][H].[H][H].[H][H].[H][H] |
| InChI | InChI=1S/C33H35N7O2S.C31H36N8O3.C31H30N8OS.C25H24F3N5O.4H2/c41-32-24(6-5-23-3-1-2-4-23)19-25-20-35-33(37-27-9-7-26(8-10-27)36-28-11-13-34-21-28)38-31(25)40(32)22-30-29(12-18-43-30)39-14-16-42-17-15-39;1-3-41-15-10-23-18-24-19-33-31(34-25-4-6-26(7-5-25)38-13-11-32-12-14-38)35-29(24)39(30(23)40)21-28-27(20-37(2)36-28)22-8-16-42-17-9-22;1-20(2)5-6-22-16-24-18-36-31(37-25-9-7-21(8-10-25)23-4-3-11-32-17-23)38-28(24)39(30(22)40)19-26-27(34-13-12-33-26)29-35-14-15-41-29;1-32-11-10-19(14-32)17-6-8-21(9-7-17)30-24-29-13-20-12-18(5-4-16-2-3-16)23(34)33(22(20)31-24)15-25(26,27)28;;;;/h3,7-10,12,18-20,28,34,36H,1-2,4,11,13-17,21-22H2,(H,35,37,38);4-7,18-20,22,32H,3,8-9,11-14,16-17,21H2,1-2H3,(H,33,34,35);7-10,12-16,18,20,23,32H,3-4,11,17,19H2,1-2H3,(H,36,37,38);6-9,12-13,16,19H,2-3,10-11,14-15H2,1H3,(H,29,30,31);4*1H |
| InChIKey | IVKGHKAAPGVVFQ-UHFFFAOYSA-N |
| XLogP | 17.92 |
| TPSA | 381.26 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 37 |
| Rotatable Bonds | 24 |
| Heavy Atoms | 160 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2200.70 |
| LogP ≤ 5 | 17.92 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 37 |
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 6-[2-(cyclopenten-1-yl)ethynyl]-8-[(3-morpholin-4-ylthiophen-2-yl)methyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopropylethynyl)-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-8-[[1-methyl-4-(oxan-4-yl)pyrazol-3-yl]methyl]-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-ynyl)-2-(4-piperidin-3-ylanilino)-8-[[3-(1,3-thiazol-2-yl)pyrazin-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?
The IUPAC name of 6-[2-(cyclopenten-1-yl)ethynyl]-8-[(3-morpholin-4-ylthiophen-2-yl)methyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopropylethynyl)-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-8-[[1-methyl-4-(oxan-4-yl)pyrazol-3-yl]methyl]-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-ynyl)-2-(4-piperidin-3-ylanilino)-8-[[3-(1,3-thiazol-2-yl)pyrazin-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen (CID 158817137) is 6-[2-(cyclopenten-1-yl)ethynyl]-8-[(3-morpholin-4-ylthiophen-2-yl)methyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopropylethynyl)-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-8-[[1-methyl-4-(oxan-4-yl)pyrazol-3-yl]methyl]-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-ynyl)-2-(4-piperidin-3-ylanilino)-8-[[3-(1,3-thiazol-2-yl)pyrazin-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen.
What is the SMILES notation for 6-[2-(cyclopenten-1-yl)ethynyl]-8-[(3-morpholin-4-ylthiophen-2-yl)methyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopropylethynyl)-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-8-[[1-methyl-4-(oxan-4-yl)pyrazol-3-yl]methyl]-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-ynyl)-2-(4-piperidin-3-ylanilino)-8-[[3-(1,3-thiazol-2-yl)pyrazin-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?
The canonical SMILES for 6-[2-(cyclopenten-1-yl)ethynyl]-8-[(3-morpholin-4-ylthiophen-2-yl)methyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopropylethynyl)-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-8-[[1-methyl-4-(oxan-4-yl)pyrazol-3-yl]methyl]-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-ynyl)-2-(4-piperidin-3-ylanilino)-8-[[3-(1,3-thiazol-2-yl)pyrazin-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen is CC(C)C#Cc1cc2cnc(Nc3ccc(C4CCCNC4)cc3)nc2n(Cc2nccnc2-c2nccs2)c1=O.CCOC#Cc1cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(Cc2nn(C)cc2C2CCOCC2)c1=O.CN1CCC(c2ccc(Nc3ncc4cc(C#CC5CC5)c(=O)n(CC(F)(F)F)c4n3)cc2)C1.O=c1c(C#CC2=CCCC2)cc2cnc(Nc3ccc(NC4CCNC4)cc3)nc2n1Cc1sccc1N1CCOCC1.[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 6-[2-(cyclopenten-1-yl)ethynyl]-8-[(3-morpholin-4-ylthiophen-2-yl)methyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopropylethynyl)-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-8-[[1-methyl-4-(oxan-4-yl)pyrazol-3-yl]methyl]-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-ynyl)-2-(4-piperidin-3-ylanilino)-8-[[3-(1,3-thiazol-2-yl)pyrazin-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?
The InChIKey is IVKGHKAAPGVVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N7O2S.C31H36N8O3.C31H30N8OS.C25H24F3N5O.4H2/c41-32-24(6-5-23-3-1-2-4-23)19-25-20-35-33(37-27-9-7-26(8-10-27)36-28-11-13-34-21-28)38-31(25)40(32)22-30-29(12-18-43-30)39-14-16-42-17-15-39;1-3-41-15-10-23-18-24-19-33-31(34-25-4-6-26(7-5-25)38-13-11-32-12-14-38)35-29(24)39(30(23)40)21-28-27(20-37(2)36-28)22-8-16-42-17-9-22;1-20(2)5-6-22-16-24-18-36-31(37-25-9-7-21(8-10-25)23-4-3-11-32-17-23)38-28(24)39(30(22)40)19-26-27(34-13-12-33-26)29-35-14-15-41-29;1-32-11-10-19(14-32)17-6-8-21(9-7-17)30-24-29-13-20-12-18(5-4-16-2-3-16)23(34)33(22(20)31-24)15-25(26,27)28;;;;/h3,7-10,12,18-20,28,34,36H,1-2,4,11,13-17,21-22H2,(H,35,37,38);4-7,18-20,22,32H,3,8-9,11-14,16-17,21H2,1-2H3,(H,33,34,35);7-10,12-16,18,20,23,32H,3-4,11,17,19H2,1-2H3,(H,36,37,38);6-9,12-13,16,19H,2-3,10-11,14-15H2,1H3,(H,29,30,31);4*1H.
What are the key properties of 6-[2-(cyclopenten-1-yl)ethynyl]-8-[(3-morpholin-4-ylthiophen-2-yl)methyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopropylethynyl)-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-8-[[1-methyl-4-(oxan-4-yl)pyrazol-3-yl]methyl]-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-ynyl)-2-(4-piperidin-3-ylanilino)-8-[[3-(1,3-thiazol-2-yl)pyrazin-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?
6-[2-(cyclopenten-1-yl)ethynyl]-8-[(3-morpholin-4-ylthiophen-2-yl)methyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopropylethynyl)-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-8-[[1-methyl-4-(oxan-4-yl)pyrazol-3-yl]methyl]-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-ynyl)-2-(4-piperidin-3-ylanilino)-8-[[3-(1,3-thiazol-2-yl)pyrazin-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen has a molecular weight of 2200.70 g/mol, XLogP of 17.92, 24 rotatable bonds, 8 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(cyclopenten-1-yl)ethynyl]-8-[(3-morpholin-4-ylthiophen-2-yl)methyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopropylethynyl)-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-8-[[1-methyl-4-(oxan-4-yl)pyrazol-3-yl]methyl]-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-ynyl)-2-(4-piperidin-3-ylanilino)-8-[[3-(1,3-thiazol-2-yl)pyrazin-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen is sourced from PubChem (CID 158817137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158817137 — identifiers, structure, computed properties (public domain)
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