About propyl 4-[4-[[1-(3-cyano-4-fluorophenyl)-2-oxo-4H-quinazolin-3-yl]methyl]piperidin-1-yl]pyrido[3,4-d]pyrimidine-6-carboxylate
propyl 4-[4-[[1-(3-cyano-4-fluorophenyl)-2-oxo-4H-quinazolin-3-yl]methyl]piperidin-1-yl]pyrido[3,4-d]pyrimidine-6-carboxylate (PubChem CID 121374241) has the molecular formula C32H30FN7O3
and a molecular weight of 579.64 g/mol. Its IUPAC name is propyl 4-[4-[[1-(3-cyano-4-fluorophenyl)-2-oxo-4H-quinazolin-3-yl]methyl]piperidin-1-yl]pyrido[3,4-d]pyrimidine-6-carboxylate.
Molecular Properties
| Compound Name | propyl 4-[4-[[1-(3-cyano-4-fluorophenyl)-2-oxo-4H-quinazolin-3-yl]methyl]piperidin-1-yl]pyrido[3,4-d]pyrimidine-6-carboxylate |
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| PubChem CID | 121374241 |
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| Molecular Formula | C32H30FN7O3 |
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| Molecular Weight | 579.64 g/mol |
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| Exact Mass | 579.24 |
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| IUPAC Name | propyl 4-[4-[[1-(3-cyano-4-fluorophenyl)-2-oxo-4H-quinazolin-3-yl]methyl]piperidin-1-yl]pyrido[3,4-d]pyrimidine-6-carboxylate |
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| SMILES | CCCOC(=O)c1cc2c(N3CCC(CN4Cc5ccccc5N(c5ccc(F)c(C#N)c5)C4=O)CC3)ncnc2cn1 |
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| InChI | InChI=1S/C32H30FN7O3/c1-2-13-43-31(41)27-15-25-28(17-35-27)36-20-37-30(25)38-11-9-21(10-12-38)18-39-19-22-5-3-4-6-29(22)40(32(39)42)24-7-8-26(33)23(14-24)16-34/h3-8,14-15,17,20-21H,2,9-13,18-19H2,1H3 |
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| InChIKey | HLRLDJLLXHVKKO-UHFFFAOYSA-N |
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| XLogP | 5.59 |
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| TPSA | 115.55 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 579.64 |
| LogP ≤ 5 | 5.59 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze propyl 4-[4-[[1-(3-cyano-4-fluorophenyl)-2-oxo-4H-quinazolin-3-yl]methyl]piperidin-1-yl]pyrido[3,4-d]pyrimidine-6-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of propyl 4-[4-[[1-(3-cyano-4-fluorophenyl)-2-oxo-4H-quinazolin-3-yl]methyl]piperidin-1-yl]pyrido[3,4-d]pyrimidine-6-carboxylate?
The IUPAC name of propyl 4-[4-[[1-(3-cyano-4-fluorophenyl)-2-oxo-4H-quinazolin-3-yl]methyl]piperidin-1-yl]pyrido[3,4-d]pyrimidine-6-carboxylate (CID 121374241) is propyl 4-[4-[[1-(3-cyano-4-fluorophenyl)-2-oxo-4H-quinazolin-3-yl]methyl]piperidin-1-yl]pyrido[3,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for propyl 4-[4-[[1-(3-cyano-4-fluorophenyl)-2-oxo-4H-quinazolin-3-yl]methyl]piperidin-1-yl]pyrido[3,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for propyl 4-[4-[[1-(3-cyano-4-fluorophenyl)-2-oxo-4H-quinazolin-3-yl]methyl]piperidin-1-yl]pyrido[3,4-d]pyrimidine-6-carboxylate is CCCOC(=O)c1cc2c(N3CCC(CN4Cc5ccccc5N(c5ccc(F)c(C#N)c5)C4=O)CC3)ncnc2cn1.
What is the InChIKey of propyl 4-[4-[[1-(3-cyano-4-fluorophenyl)-2-oxo-4H-quinazolin-3-yl]methyl]piperidin-1-yl]pyrido[3,4-d]pyrimidine-6-carboxylate?
The InChIKey is HLRLDJLLXHVKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN7O3/c1-2-13-43-31(41)27-15-25-28(17-35-27)36-20-37-30(25)38-11-9-21(10-12-38)18-39-19-22-5-3-4-6-29(22)40(32(39)42)24-7-8-26(33)23(14-24)16-34/h3-8,14-15,17,20-21H,2,9-13,18-19H2,1H3.
What are the key properties of propyl 4-[4-[[1-(3-cyano-4-fluorophenyl)-2-oxo-4H-quinazolin-3-yl]methyl]piperidin-1-yl]pyrido[3,4-d]pyrimidine-6-carboxylate?
propyl 4-[4-[[1-(3-cyano-4-fluorophenyl)-2-oxo-4H-quinazolin-3-yl]methyl]piperidin-1-yl]pyrido[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 579.64 g/mol, XLogP of 5.59, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[4-[[1-(3-cyano-4-fluorophenyl)-2-oxo-4H-quinazolin-3-yl]methyl]piperidin-1-yl]pyrido[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 121374241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).