About 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-(4-piperazin-1-ylquinazolin-6-yl)prop-2-ynyl]pyrimidine-5-carboxamide
1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-(4-piperazin-1-ylquinazolin-6-yl)prop-2-ynyl]pyrimidine-5-carboxamide (PubChem CID 67476298) has the molecular formula C27H23F2N7O2
and a molecular weight of 515.52 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-(4-piperazin-1-ylquinazolin-6-yl)prop-2-ynyl]pyrimidine-5-carboxamide.
Molecular Properties
| Compound Name | 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-(4-piperazin-1-ylquinazolin-6-yl)prop-2-ynyl]pyrimidine-5-carboxamide |
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| PubChem CID | 67476298 |
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| Molecular Formula | C27H23F2N7O2 |
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| Molecular Weight | 515.52 g/mol |
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| Exact Mass | 515.19 |
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| IUPAC Name | 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-(4-piperazin-1-ylquinazolin-6-yl)prop-2-ynyl]pyrimidine-5-carboxamide |
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| SMILES | O=C(NCC#Cc1ccc2ncnc(N3CCNCC3)c2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O |
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| InChI | InChI=1S/C27H23F2N7O2/c28-22-5-3-19(13-23(22)29)15-36-17-31-14-21(27(36)38)26(37)32-7-1-2-18-4-6-24-20(12-18)25(34-16-33-24)35-10-8-30-9-11-35/h3-6,12-14,16-17,30H,7-11,15H2,(H,32,37) |
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| InChIKey | MFKSCZYXCXLMFB-UHFFFAOYSA-N |
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| XLogP | 1.70 |
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| TPSA | 105.04 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 515.52 |
| LogP ≤ 5 | 1.70 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-(4-piperazin-1-ylquinazolin-6-yl)prop-2-ynyl]pyrimidine-5-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-(4-piperazin-1-ylquinazolin-6-yl)prop-2-ynyl]pyrimidine-5-carboxamide (CID 67476298) is 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-(4-piperazin-1-ylquinazolin-6-yl)prop-2-ynyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-(4-piperazin-1-ylquinazolin-6-yl)prop-2-ynyl]pyrimidine-5-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-(4-piperazin-1-ylquinazolin-6-yl)prop-2-ynyl]pyrimidine-5-carboxamide is O=C(NCC#Cc1ccc2ncnc(N3CCNCC3)c2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-(4-piperazin-1-ylquinazolin-6-yl)prop-2-ynyl]pyrimidine-5-carboxamide?
The InChIKey is MFKSCZYXCXLMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N7O2/c28-22-5-3-19(13-23(22)29)15-36-17-31-14-21(27(36)38)26(37)32-7-1-2-18-4-6-24-20(12-18)25(34-16-33-24)35-10-8-30-9-11-35/h3-6,12-14,16-17,30H,7-11,15H2,(H,32,37).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-(4-piperazin-1-ylquinazolin-6-yl)prop-2-ynyl]pyrimidine-5-carboxamide?
1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-(4-piperazin-1-ylquinazolin-6-yl)prop-2-ynyl]pyrimidine-5-carboxamide has a molecular weight of 515.52 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-(4-piperazin-1-ylquinazolin-6-yl)prop-2-ynyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 67476298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).