6-benzoyl-8-[[2-(cyclopenten-1-yl)phenyl]methyl]-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(4-cyclopropyl-3-pyridinyl)methyl]-6-(1-methylpiperidin-2-yl)-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-8-[[3-(oxan-4-yl)triazol-4-yl]methyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(pyridin-3-ylamino)-2-[4-(pyrrolidin-3-ylamino)anilino]-8-[[2-(1,3-thiazol-2-yl)furan-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one
C129H132N30O9S2 — CID 158718851
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC6-benzoyl-8-[[2-(cyclopenten-1-yl)phenyl]methyl]-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(4-cyclopropyl-3-pyridinyl)methyl]-6-(1-methylpiperidin-2-yl)-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-8-[[3-(oxan-4-yl)triazol-4-yl]methyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(pyridin-3-ylamino)-2-[4-(pyrrolidin-3-ylamino)anilino]-8-[[2-(1,3-thiazol-2-yl)furan-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCN1CCCC(c2ccc(Nc3ncc4cc(C(=O)c5ccccc5)c(=O)n(Cc5ccccc5C5=CCCC5)c4n3)cc2)C1.CN1CCCCC1c1cc2cnc(Nc3ccc(C4CNCCO4)cc3)nc2n(Cc2cnccc2C2CC2)c1=O.Cc1scnc1-c1cc2cnc(Nc3ccc(OC4CCNC4)cc3)nc2n(Cc2cnnn2C2CCOCC2)c1=O.O=c1c(Nc2cccnc2)cc2cnc(Nc3ccc(NC4CCNC4)cc3)nc2n1Cc1ccoc1-c1nccs1
InChIInChI=1S/C38H37N5O2.C32H37N7O2.C30H27N9O2S.C29H31N9O3S/c1-42-21-9-15-29(24-42)26-17-19-32(20-18-26)40-38-39-23-31-22-34(35(44)28-12-3-2-4-13-28)37(45)43(36(31)41-38)25-30-14-7-8-16-33(30)27-10-5-6-11-27;1-38-14-3-2-4-28(38)27-16-23-18-35-32(36-25-9-7-22(8-10-25)29-19-34-13-15-41-29)37-30(23)39(31(27)40)20-24-17-33-12-11-26(24)21-5-6-21;40-29-25(36-23-2-1-9-31-16-23)14-20-15-34-30(37-22-5-3-21(4-6-22)35-24-7-10-32-17-24)38-27(20)39(29)18-19-8-12-41-26(19)28-33-11-13-42-28;1-18-26(32-17-42-18)25-12-19-13-31-29(34-20-2-4-23(5-3-20)41-24-6-9-30-15-24)35-27(19)37(28(25)39)16-22-14-33-36-38(22)21-7-10-40-11-8-21/h2-4,7-8,10,12-14,16-20,22-23,29H,5-6,9,11,15,21,24-25H2,1H3,(H,39,40,41);7-12,16-18,21,28-29,34H,2-6,13-15,19-20H2,1H3,(H,35,36,37);1-6,8-9,11-16,24,32,35-36H,7,10,17-18H2,(H,34,37,38);2-5,12-14,17,21,24,30H,6-11,15-16H2,1H3,(H,31,34,35)
InChIKeyIJQRWJHBCZWYPU-UHFFFAOYSA-N
MW2310.81 g/mol
LogP20.78
Rot. Bonds32
About 6-benzoyl-8-[[2-(cyclopenten-1-yl)phenyl]methyl]-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(4-cyclopropyl-3-pyridinyl)methyl]-6-(1-methylpiperidin-2-yl)-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-8-[[3-(oxan-4-yl)triazol-4-yl]methyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(pyridin-3-ylamino)-2-[4-(pyrrolidin-3-ylamino)anilino]-8-[[2-(1,3-thiazol-2-yl)furan-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one
6-benzoyl-8-[[2-(cyclopenten-1-yl)phenyl]methyl]-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(4-cyclopropyl-3-pyridinyl)methyl]-6-(1-methylpiperidin-2-yl)-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-8-[[3-(oxan-4-yl)triazol-4-yl]methyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(pyridin-3-ylamino)-2-[4-(pyrrolidin-3-ylamino)anilino]-8-[[2-(1,3-thiazol-2-yl)furan-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 158718851) has the molecular formula C129H132N30O9S2 and a molecular weight of 2310.81 g/mol. Its IUPAC name is 6-benzoyl-8-[[2-(cyclopenten-1-yl)phenyl]methyl]-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(4-cyclopropyl-3-pyridinyl)methyl]-6-(1-methylpiperidin-2-yl)-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-8-[[3-(oxan-4-yl)triazol-4-yl]methyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(pyridin-3-ylamino)-2-[4-(pyrrolidin-3-ylamino)anilino]-8-[[2-(1,3-thiazol-2-yl)furan-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one.
Molecular Properties
| Compound Name | 6-benzoyl-8-[[2-(cyclopenten-1-yl)phenyl]methyl]-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(4-cyclopropyl-3-pyridinyl)methyl]-6-(1-methylpiperidin-2-yl)-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-8-[[3-(oxan-4-yl)triazol-4-yl]methyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(pyridin-3-ylamino)-2-[4-(pyrrolidin-3-ylamino)anilino]-8-[[2-(1,3-thiazol-2-yl)furan-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one |
|---|---|
| PubChem CID | 158718851 |
| Molecular Formula | C129H132N30O9S2 |
| Molecular Weight | 2310.81 g/mol |
| Exact Mass | 2309.02 |
| IUPAC Name | 6-benzoyl-8-[[2-(cyclopenten-1-yl)phenyl]methyl]-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(4-cyclopropyl-3-pyridinyl)methyl]-6-(1-methylpiperidin-2-yl)-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-8-[[3-(oxan-4-yl)triazol-4-yl]methyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(pyridin-3-ylamino)-2-[4-(pyrrolidin-3-ylamino)anilino]-8-[[2-(1,3-thiazol-2-yl)furan-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one |
| SMILES | CN1CCCC(c2ccc(Nc3ncc4cc(C(=O)c5ccccc5)c(=O)n(Cc5ccccc5C5=CCCC5)c4n3)cc2)C1.CN1CCCCC1c1cc2cnc(Nc3ccc(C4CNCCO4)cc3)nc2n(Cc2cnccc2C2CC2)c1=O.Cc1scnc1-c1cc2cnc(Nc3ccc(OC4CCNC4)cc3)nc2n(Cc2cnnn2C2CCOCC2)c1=O.O=c1c(Nc2cccnc2)cc2cnc(Nc3ccc(NC4CCNC4)cc3)nc2n1Cc1ccoc1-c1nccs1 |
| InChI | InChI=1S/C38H37N5O2.C32H37N7O2.C30H27N9O2S.C29H31N9O3S/c1-42-21-9-15-29(24-42)26-17-19-32(20-18-26)40-38-39-23-31-22-34(35(44)28-12-3-2-4-13-28)37(45)43(36(31)41-38)25-30-14-7-8-16-33(30)27-10-5-6-11-27;1-38-14-3-2-4-28(38)27-16-23-18-35-32(36-25-9-7-22(8-10-25)29-19-34-13-15-41-29)37-30(23)39(31(27)40)20-24-17-33-12-11-26(24)21-5-6-21;40-29-25(36-23-2-1-9-31-16-23)14-20-15-34-30(37-22-5-3-21(4-6-22)35-24-7-10-32-17-24)38-27(20)39(29)18-19-8-12-41-26(19)28-33-11-13-42-28;1-18-26(32-17-42-18)25-12-19-13-31-29(34-20-2-4-23(5-3-20)41-24-6-9-30-15-24)35-27(19)37(28(25)39)16-22-14-33-36-38(22)21-7-10-40-11-8-21/h2-4,7-8,10,12-14,16-20,22-23,29H,5-6,9,11,15,21,24-25H2,1H3,(H,39,40,41);7-12,16-18,21,28-29,34H,2-6,13-15,19-20H2,1H3,(H,35,36,37);1-6,8-9,11-16,24,32,35-36H,7,10,17-18H2,(H,34,37,38);2-5,12-14,17,21,24,30H,6-11,15-16H2,1H3,(H,31,34,35) |
| InChIKey | IJQRWJHBCZWYPU-UHFFFAOYSA-N |
| XLogP | 20.78 |
| TPSA | 446.04 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 41 |
| Rotatable Bonds | 32 |
| Heavy Atoms | 170 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2310.81 |
| LogP ≤ 5 | 20.78 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 41 |
Frequently Asked Questions
What is the IUPAC name of 6-benzoyl-8-[[2-(cyclopenten-1-yl)phenyl]methyl]-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(4-cyclopropyl-3-pyridinyl)methyl]-6-(1-methylpiperidin-2-yl)-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-8-[[3-(oxan-4-yl)triazol-4-yl]methyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(pyridin-3-ylamino)-2-[4-(pyrrolidin-3-ylamino)anilino]-8-[[2-(1,3-thiazol-2-yl)furan-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-benzoyl-8-[[2-(cyclopenten-1-yl)phenyl]methyl]-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(4-cyclopropyl-3-pyridinyl)methyl]-6-(1-methylpiperidin-2-yl)-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-8-[[3-(oxan-4-yl)triazol-4-yl]methyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(pyridin-3-ylamino)-2-[4-(pyrrolidin-3-ylamino)anilino]-8-[[2-(1,3-thiazol-2-yl)furan-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one (CID 158718851) is 6-benzoyl-8-[[2-(cyclopenten-1-yl)phenyl]methyl]-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(4-cyclopropyl-3-pyridinyl)methyl]-6-(1-methylpiperidin-2-yl)-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-8-[[3-(oxan-4-yl)triazol-4-yl]methyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(pyridin-3-ylamino)-2-[4-(pyrrolidin-3-ylamino)anilino]-8-[[2-(1,3-thiazol-2-yl)furan-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-benzoyl-8-[[2-(cyclopenten-1-yl)phenyl]methyl]-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(4-cyclopropyl-3-pyridinyl)methyl]-6-(1-methylpiperidin-2-yl)-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-8-[[3-(oxan-4-yl)triazol-4-yl]methyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(pyridin-3-ylamino)-2-[4-(pyrrolidin-3-ylamino)anilino]-8-[[2-(1,3-thiazol-2-yl)furan-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-benzoyl-8-[[2-(cyclopenten-1-yl)phenyl]methyl]-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(4-cyclopropyl-3-pyridinyl)methyl]-6-(1-methylpiperidin-2-yl)-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-8-[[3-(oxan-4-yl)triazol-4-yl]methyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(pyridin-3-ylamino)-2-[4-(pyrrolidin-3-ylamino)anilino]-8-[[2-(1,3-thiazol-2-yl)furan-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one is CN1CCCC(c2ccc(Nc3ncc4cc(C(=O)c5ccccc5)c(=O)n(Cc5ccccc5C5=CCCC5)c4n3)cc2)C1.CN1CCCCC1c1cc2cnc(Nc3ccc(C4CNCCO4)cc3)nc2n(Cc2cnccc2C2CC2)c1=O.Cc1scnc1-c1cc2cnc(Nc3ccc(OC4CCNC4)cc3)nc2n(Cc2cnnn2C2CCOCC2)c1=O.O=c1c(Nc2cccnc2)cc2cnc(Nc3ccc(NC4CCNC4)cc3)nc2n1Cc1ccoc1-c1nccs1.
What is the InChIKey of 6-benzoyl-8-[[2-(cyclopenten-1-yl)phenyl]methyl]-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(4-cyclopropyl-3-pyridinyl)methyl]-6-(1-methylpiperidin-2-yl)-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-8-[[3-(oxan-4-yl)triazol-4-yl]methyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(pyridin-3-ylamino)-2-[4-(pyrrolidin-3-ylamino)anilino]-8-[[2-(1,3-thiazol-2-yl)furan-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is IJQRWJHBCZWYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37N5O2.C32H37N7O2.C30H27N9O2S.C29H31N9O3S/c1-42-21-9-15-29(24-42)26-17-19-32(20-18-26)40-38-39-23-31-22-34(35(44)28-12-3-2-4-13-28)37(45)43(36(31)41-38)25-30-14-7-8-16-33(30)27-10-5-6-11-27;1-38-14-3-2-4-28(38)27-16-23-18-35-32(36-25-9-7-22(8-10-25)29-19-34-13-15-41-29)37-30(23)39(31(27)40)20-24-17-33-12-11-26(24)21-5-6-21;40-29-25(36-23-2-1-9-31-16-23)14-20-15-34-30(37-22-5-3-21(4-6-22)35-24-7-10-32-17-24)38-27(20)39(29)18-19-8-12-41-26(19)28-33-11-13-42-28;1-18-26(32-17-42-18)25-12-19-13-31-29(34-20-2-4-23(5-3-20)41-24-6-9-30-15-24)35-27(19)37(28(25)39)16-22-14-33-36-38(22)21-7-10-40-11-8-21/h2-4,7-8,10,12-14,16-20,22-23,29H,5-6,9,11,15,21,24-25H2,1H3,(H,39,40,41);7-12,16-18,21,28-29,34H,2-6,13-15,19-20H2,1H3,(H,35,36,37);1-6,8-9,11-16,24,32,35-36H,7,10,17-18H2,(H,34,37,38);2-5,12-14,17,21,24,30H,6-11,15-16H2,1H3,(H,31,34,35).
What are the key properties of 6-benzoyl-8-[[2-(cyclopenten-1-yl)phenyl]methyl]-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(4-cyclopropyl-3-pyridinyl)methyl]-6-(1-methylpiperidin-2-yl)-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-8-[[3-(oxan-4-yl)triazol-4-yl]methyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(pyridin-3-ylamino)-2-[4-(pyrrolidin-3-ylamino)anilino]-8-[[2-(1,3-thiazol-2-yl)furan-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one?
6-benzoyl-8-[[2-(cyclopenten-1-yl)phenyl]methyl]-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(4-cyclopropyl-3-pyridinyl)methyl]-6-(1-methylpiperidin-2-yl)-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-8-[[3-(oxan-4-yl)triazol-4-yl]methyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(pyridin-3-ylamino)-2-[4-(pyrrolidin-3-ylamino)anilino]-8-[[2-(1,3-thiazol-2-yl)furan-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2310.81 g/mol, XLogP of 20.78, 32 rotatable bonds, 9 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzoyl-8-[[2-(cyclopenten-1-yl)phenyl]methyl]-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(4-cyclopropyl-3-pyridinyl)methyl]-6-(1-methylpiperidin-2-yl)-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-8-[[3-(oxan-4-yl)triazol-4-yl]methyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(pyridin-3-ylamino)-2-[4-(pyrrolidin-3-ylamino)anilino]-8-[[2-(1,3-thiazol-2-yl)furan-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 158718851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158718851 — identifiers, structure, computed properties (public domain)
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