8-[(5-cyclopropylpyridazin-4-yl)methyl]-6-(1-methylpiperidin-2-yl)-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-4,5-dihydro-1,3-thiazol-4-yl)-8-[[3-(oxan-4-yl)-2-pyridinyl]methyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenyl)-2-(4-piperazin-1-ylanilino)-8-[(4-pyridin-3-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(pyridin-3-ylamino)-2-[4-(pyrrolidin-3-ylamino)anilino]-8-[[2-(1,3-thiazol-2-yl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
C130H132N32O7S2 — CID 159830137
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC8-[(5-cyclopropylpyridazin-4-yl)methyl]-6-(1-methylpiperidin-2-yl)-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-4,5-dihydro-1,3-thiazol-4-yl)-8-[[3-(oxan-4-yl)-2-pyridinyl]methyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenyl)-2-(4-piperazin-1-ylanilino)-8-[(4-pyridin-3-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(pyridin-3-ylamino)-2-[4-(pyrrolidin-3-ylamino)anilino]-8-[[2-(1,3-thiazol-2-yl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCC1SC=NC1c1cc2cnc(Nc3ccc(OC4CCNC4)cc3)nc2n(Cc2ncccc2C2CCOCC2)c1=O.CN1CCCCC1c1cc2cnc(Nc3ccc(C4CNCCO4)cc3)nc2n(Cc2cnncc2C2CC2)c1=O.Cc1ccccc1-c1cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(Cc2cnccc2-c2cccnc2)c1=O.O=c1c(Nc2cccnc2)cc2cnc(Nc3ccc(NC4CCNC4)cc3)nc2n1Cc1ccccc1-c1nccs1
InChIInChI=1S/C35H32N8O.C32H29N9OS.C32H35N7O3S.C31H36N8O2/c1-24-5-2-3-7-30(24)32-19-26-22-39-35(40-28-8-10-29(11-9-28)42-17-15-36-16-18-42)41-33(26)43(34(32)44)23-27-21-38-14-12-31(27)25-6-4-13-37-20-25;42-31-28(38-25-5-3-12-33-18-25)16-22-17-36-32(39-24-9-7-23(8-10-24)37-26-11-13-34-19-26)40-29(22)41(31)20-21-4-1-2-6-27(21)30-35-14-15-43-30;1-20-29(36-19-43-20)27-15-22-16-35-32(37-23-4-6-24(7-5-23)42-25-8-12-33-17-25)38-30(22)39(31(27)40)18-28-26(3-2-11-34-28)21-9-13-41-14-10-21;1-38-12-3-2-4-27(38)25-14-22-15-33-31(36-24-9-7-21(8-10-24)28-18-32-11-13-41-28)37-29(22)39(30(25)40)19-23-16-34-35-17-26(23)20-5-6-20/h2-14,19-22,36H,15-18,23H2,1H3,(H,39,40,41);1-10,12,14-18,26,34,37-38H,11,13,19-20H2,(H,36,39,40);2-7,11,15-16,19-21,25,29,33H,8-10,12-14,17-18H2,1H3,(H,35,37,38);7-10,14-17,20,27-28,32H,2-6,11-13,18-19H2,1H3,(H,33,36,37)
InChIKeyNNIXHHCHMYCQHN-UHFFFAOYSA-N
MW2318.84 g/mol
LogP19.93
Rot. Bonds31
About 8-[(5-cyclopropylpyridazin-4-yl)methyl]-6-(1-methylpiperidin-2-yl)-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-4,5-dihydro-1,3-thiazol-4-yl)-8-[[3-(oxan-4-yl)-2-pyridinyl]methyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenyl)-2-(4-piperazin-1-ylanilino)-8-[(4-pyridin-3-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(pyridin-3-ylamino)-2-[4-(pyrrolidin-3-ylamino)anilino]-8-[[2-(1,3-thiazol-2-yl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
8-[(5-cyclopropylpyridazin-4-yl)methyl]-6-(1-methylpiperidin-2-yl)-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-4,5-dihydro-1,3-thiazol-4-yl)-8-[[3-(oxan-4-yl)-2-pyridinyl]methyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenyl)-2-(4-piperazin-1-ylanilino)-8-[(4-pyridin-3-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(pyridin-3-ylamino)-2-[4-(pyrrolidin-3-ylamino)anilino]-8-[[2-(1,3-thiazol-2-yl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 159830137) has the molecular formula C130H132N32O7S2 and a molecular weight of 2318.84 g/mol. Its IUPAC name is 8-[(5-cyclopropylpyridazin-4-yl)methyl]-6-(1-methylpiperidin-2-yl)-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-4,5-dihydro-1,3-thiazol-4-yl)-8-[[3-(oxan-4-yl)-2-pyridinyl]methyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenyl)-2-(4-piperazin-1-ylanilino)-8-[(4-pyridin-3-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(pyridin-3-ylamino)-2-[4-(pyrrolidin-3-ylamino)anilino]-8-[[2-(1,3-thiazol-2-yl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one.
Molecular Properties
| Compound Name | 8-[(5-cyclopropylpyridazin-4-yl)methyl]-6-(1-methylpiperidin-2-yl)-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-4,5-dihydro-1,3-thiazol-4-yl)-8-[[3-(oxan-4-yl)-2-pyridinyl]methyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenyl)-2-(4-piperazin-1-ylanilino)-8-[(4-pyridin-3-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(pyridin-3-ylamino)-2-[4-(pyrrolidin-3-ylamino)anilino]-8-[[2-(1,3-thiazol-2-yl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one |
|---|---|
| PubChem CID | 159830137 |
| Molecular Formula | C130H132N32O7S2 |
| Molecular Weight | 2318.84 g/mol |
| Exact Mass | 2317.04 |
| IUPAC Name | 8-[(5-cyclopropylpyridazin-4-yl)methyl]-6-(1-methylpiperidin-2-yl)-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-4,5-dihydro-1,3-thiazol-4-yl)-8-[[3-(oxan-4-yl)-2-pyridinyl]methyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenyl)-2-(4-piperazin-1-ylanilino)-8-[(4-pyridin-3-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(pyridin-3-ylamino)-2-[4-(pyrrolidin-3-ylamino)anilino]-8-[[2-(1,3-thiazol-2-yl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one |
| SMILES | CC1SC=NC1c1cc2cnc(Nc3ccc(OC4CCNC4)cc3)nc2n(Cc2ncccc2C2CCOCC2)c1=O.CN1CCCCC1c1cc2cnc(Nc3ccc(C4CNCCO4)cc3)nc2n(Cc2cnncc2C2CC2)c1=O.Cc1ccccc1-c1cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(Cc2cnccc2-c2cccnc2)c1=O.O=c1c(Nc2cccnc2)cc2cnc(Nc3ccc(NC4CCNC4)cc3)nc2n1Cc1ccccc1-c1nccs1 |
| InChI | InChI=1S/C35H32N8O.C32H29N9OS.C32H35N7O3S.C31H36N8O2/c1-24-5-2-3-7-30(24)32-19-26-22-39-35(40-28-8-10-29(11-9-28)42-17-15-36-16-18-42)41-33(26)43(34(32)44)23-27-21-38-14-12-31(27)25-6-4-13-37-20-25;42-31-28(38-25-5-3-12-33-18-25)16-22-17-36-32(39-24-9-7-23(8-10-24)37-26-11-13-34-19-26)40-29(22)41(31)20-21-4-1-2-6-27(21)30-35-14-15-43-30;1-20-29(36-19-43-20)27-15-22-16-35-32(37-23-4-6-24(7-5-23)42-25-8-12-33-17-25)38-30(22)39(31(27)40)18-28-26(3-2-11-34-28)21-9-13-41-14-10-21;1-38-12-3-2-4-27(38)25-14-22-15-33-31(36-24-9-7-21(8-10-24)28-18-32-11-13-41-28)37-29(22)39(30(25)40)19-23-16-34-35-17-26(23)20-5-6-20/h2-14,19-22,36H,15-18,23H2,1H3,(H,39,40,41);1-10,12,14-18,26,34,37-38H,11,13,19-20H2,(H,36,39,40);2-7,11,15-16,19-21,25,29,33H,8-10,12-14,17-18H2,1H3,(H,35,37,38);7-10,14-17,20,27-28,32H,2-6,11-13,18-19H2,1H3,(H,33,36,37) |
| InChIKey | NNIXHHCHMYCQHN-UHFFFAOYSA-N |
| XLogP | 19.93 |
| TPSA | 448.18 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 41 |
| Rotatable Bonds | 31 |
| Heavy Atoms | 171 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2318.84 |
| LogP ≤ 5 | 19.93 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 41 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 8-[(5-cyclopropylpyridazin-4-yl)methyl]-6-(1-methylpiperidin-2-yl)-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-4,5-dihydro-1,3-thiazol-4-yl)-8-[[3-(oxan-4-yl)-2-pyridinyl]methyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenyl)-2-(4-piperazin-1-ylanilino)-8-[(4-pyridin-3-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(pyridin-3-ylamino)-2-[4-(pyrrolidin-3-ylamino)anilino]-8-[[2-(1,3-thiazol-2-yl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-[(5-cyclopropylpyridazin-4-yl)methyl]-6-(1-methylpiperidin-2-yl)-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-4,5-dihydro-1,3-thiazol-4-yl)-8-[[3-(oxan-4-yl)-2-pyridinyl]methyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenyl)-2-(4-piperazin-1-ylanilino)-8-[(4-pyridin-3-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(pyridin-3-ylamino)-2-[4-(pyrrolidin-3-ylamino)anilino]-8-[[2-(1,3-thiazol-2-yl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one (CID 159830137) is 8-[(5-cyclopropylpyridazin-4-yl)methyl]-6-(1-methylpiperidin-2-yl)-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-4,5-dihydro-1,3-thiazol-4-yl)-8-[[3-(oxan-4-yl)-2-pyridinyl]methyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenyl)-2-(4-piperazin-1-ylanilino)-8-[(4-pyridin-3-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(pyridin-3-ylamino)-2-[4-(pyrrolidin-3-ylamino)anilino]-8-[[2-(1,3-thiazol-2-yl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-[(5-cyclopropylpyridazin-4-yl)methyl]-6-(1-methylpiperidin-2-yl)-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-4,5-dihydro-1,3-thiazol-4-yl)-8-[[3-(oxan-4-yl)-2-pyridinyl]methyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenyl)-2-(4-piperazin-1-ylanilino)-8-[(4-pyridin-3-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(pyridin-3-ylamino)-2-[4-(pyrrolidin-3-ylamino)anilino]-8-[[2-(1,3-thiazol-2-yl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-[(5-cyclopropylpyridazin-4-yl)methyl]-6-(1-methylpiperidin-2-yl)-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-4,5-dihydro-1,3-thiazol-4-yl)-8-[[3-(oxan-4-yl)-2-pyridinyl]methyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenyl)-2-(4-piperazin-1-ylanilino)-8-[(4-pyridin-3-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(pyridin-3-ylamino)-2-[4-(pyrrolidin-3-ylamino)anilino]-8-[[2-(1,3-thiazol-2-yl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one is CC1SC=NC1c1cc2cnc(Nc3ccc(OC4CCNC4)cc3)nc2n(Cc2ncccc2C2CCOCC2)c1=O.CN1CCCCC1c1cc2cnc(Nc3ccc(C4CNCCO4)cc3)nc2n(Cc2cnncc2C2CC2)c1=O.Cc1ccccc1-c1cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(Cc2cnccc2-c2cccnc2)c1=O.O=c1c(Nc2cccnc2)cc2cnc(Nc3ccc(NC4CCNC4)cc3)nc2n1Cc1ccccc1-c1nccs1.
What is the InChIKey of 8-[(5-cyclopropylpyridazin-4-yl)methyl]-6-(1-methylpiperidin-2-yl)-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-4,5-dihydro-1,3-thiazol-4-yl)-8-[[3-(oxan-4-yl)-2-pyridinyl]methyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenyl)-2-(4-piperazin-1-ylanilino)-8-[(4-pyridin-3-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(pyridin-3-ylamino)-2-[4-(pyrrolidin-3-ylamino)anilino]-8-[[2-(1,3-thiazol-2-yl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is NNIXHHCHMYCQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N8O.C32H29N9OS.C32H35N7O3S.C31H36N8O2/c1-24-5-2-3-7-30(24)32-19-26-22-39-35(40-28-8-10-29(11-9-28)42-17-15-36-16-18-42)41-33(26)43(34(32)44)23-27-21-38-14-12-31(27)25-6-4-13-37-20-25;42-31-28(38-25-5-3-12-33-18-25)16-22-17-36-32(39-24-9-7-23(8-10-24)37-26-11-13-34-19-26)40-29(22)41(31)20-21-4-1-2-6-27(21)30-35-14-15-43-30;1-20-29(36-19-43-20)27-15-22-16-35-32(37-23-4-6-24(7-5-23)42-25-8-12-33-17-25)38-30(22)39(31(27)40)18-28-26(3-2-11-34-28)21-9-13-41-14-10-21;1-38-12-3-2-4-27(38)25-14-22-15-33-31(36-24-9-7-21(8-10-24)28-18-32-11-13-41-28)37-29(22)39(30(25)40)19-23-16-34-35-17-26(23)20-5-6-20/h2-14,19-22,36H,15-18,23H2,1H3,(H,39,40,41);1-10,12,14-18,26,34,37-38H,11,13,19-20H2,(H,36,39,40);2-7,11,15-16,19-21,25,29,33H,8-10,12-14,17-18H2,1H3,(H,35,37,38);7-10,14-17,20,27-28,32H,2-6,11-13,18-19H2,1H3,(H,33,36,37).
What are the key properties of 8-[(5-cyclopropylpyridazin-4-yl)methyl]-6-(1-methylpiperidin-2-yl)-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-4,5-dihydro-1,3-thiazol-4-yl)-8-[[3-(oxan-4-yl)-2-pyridinyl]methyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenyl)-2-(4-piperazin-1-ylanilino)-8-[(4-pyridin-3-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(pyridin-3-ylamino)-2-[4-(pyrrolidin-3-ylamino)anilino]-8-[[2-(1,3-thiazol-2-yl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?
8-[(5-cyclopropylpyridazin-4-yl)methyl]-6-(1-methylpiperidin-2-yl)-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-4,5-dihydro-1,3-thiazol-4-yl)-8-[[3-(oxan-4-yl)-2-pyridinyl]methyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenyl)-2-(4-piperazin-1-ylanilino)-8-[(4-pyridin-3-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(pyridin-3-ylamino)-2-[4-(pyrrolidin-3-ylamino)anilino]-8-[[2-(1,3-thiazol-2-yl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2318.84 g/mol, XLogP of 19.93, 31 rotatable bonds, 10 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(5-cyclopropylpyridazin-4-yl)methyl]-6-(1-methylpiperidin-2-yl)-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-4,5-dihydro-1,3-thiazol-4-yl)-8-[[3-(oxan-4-yl)-2-pyridinyl]methyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenyl)-2-(4-piperazin-1-ylanilino)-8-[(4-pyridin-3-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(pyridin-3-ylamino)-2-[4-(pyrrolidin-3-ylamino)anilino]-8-[[2-(1,3-thiazol-2-yl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 159830137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159830137 — identifiers, structure, computed properties (public domain)
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