About N-[3-(2-anilinoquinazolin-6-yl)prop-2-ynyl]-1-[(6-chloro-3-pyridinyl)methyl]-2-oxopyridine-3-carboxamide
N-[3-(2-anilinoquinazolin-6-yl)prop-2-ynyl]-1-[(6-chloro-3-pyridinyl)methyl]-2-oxopyridine-3-carboxamide (PubChem CID 44629090) has the molecular formula C29H21ClN6O2
and a molecular weight of 520.98 g/mol. Its IUPAC name is N-[3-(2-anilinoquinazolin-6-yl)prop-2-ynyl]-1-[(6-chloro-3-pyridinyl)methyl]-2-oxopyridine-3-carboxamide.
Molecular Properties
| Compound Name | N-[3-(2-anilinoquinazolin-6-yl)prop-2-ynyl]-1-[(6-chloro-3-pyridinyl)methyl]-2-oxopyridine-3-carboxamide |
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| PubChem CID | 44629090 |
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| Molecular Formula | C29H21ClN6O2 |
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| Molecular Weight | 520.98 g/mol |
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| Exact Mass | 520.14 |
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| IUPAC Name | N-[3-(2-anilinoquinazolin-6-yl)prop-2-ynyl]-1-[(6-chloro-3-pyridinyl)methyl]-2-oxopyridine-3-carboxamide |
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| SMILES | O=C(NCC#Cc1ccc2nc(Nc3ccccc3)ncc2c1)c1cccn(Cc2ccc(Cl)nc2)c1=O |
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| InChI | InChI=1S/C29H21ClN6O2/c30-26-13-11-21(17-32-26)19-36-15-5-9-24(28(36)38)27(37)31-14-4-6-20-10-12-25-22(16-20)18-33-29(35-25)34-23-7-2-1-3-8-23/h1-3,5,7-13,15-18H,14,19H2,(H,31,37)(H,33,34,35) |
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| InChIKey | ILABSNICHRNNEQ-UHFFFAOYSA-N |
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| XLogP | 4.41 |
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| TPSA | 101.80 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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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 | 520.98 |
| LogP ≤ 5 | 4.41 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[3-(2-anilinoquinazolin-6-yl)prop-2-ynyl]-1-[(6-chloro-3-pyridinyl)methyl]-2-oxopyridine-3-carboxamide?
The IUPAC name of N-[3-(2-anilinoquinazolin-6-yl)prop-2-ynyl]-1-[(6-chloro-3-pyridinyl)methyl]-2-oxopyridine-3-carboxamide (CID 44629090) is N-[3-(2-anilinoquinazolin-6-yl)prop-2-ynyl]-1-[(6-chloro-3-pyridinyl)methyl]-2-oxopyridine-3-carboxamide.
What is the SMILES notation for N-[3-(2-anilinoquinazolin-6-yl)prop-2-ynyl]-1-[(6-chloro-3-pyridinyl)methyl]-2-oxopyridine-3-carboxamide?
The canonical SMILES for N-[3-(2-anilinoquinazolin-6-yl)prop-2-ynyl]-1-[(6-chloro-3-pyridinyl)methyl]-2-oxopyridine-3-carboxamide is O=C(NCC#Cc1ccc2nc(Nc3ccccc3)ncc2c1)c1cccn(Cc2ccc(Cl)nc2)c1=O.
What is the InChIKey of N-[3-(2-anilinoquinazolin-6-yl)prop-2-ynyl]-1-[(6-chloro-3-pyridinyl)methyl]-2-oxopyridine-3-carboxamide?
The InChIKey is ILABSNICHRNNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClN6O2/c30-26-13-11-21(17-32-26)19-36-15-5-9-24(28(36)38)27(37)31-14-4-6-20-10-12-25-22(16-20)18-33-29(35-25)34-23-7-2-1-3-8-23/h1-3,5,7-13,15-18H,14,19H2,(H,31,37)(H,33,34,35).
What are the key properties of N-[3-(2-anilinoquinazolin-6-yl)prop-2-ynyl]-1-[(6-chloro-3-pyridinyl)methyl]-2-oxopyridine-3-carboxamide?
N-[3-(2-anilinoquinazolin-6-yl)prop-2-ynyl]-1-[(6-chloro-3-pyridinyl)methyl]-2-oxopyridine-3-carboxamide has a molecular weight of 520.98 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-anilinoquinazolin-6-yl)prop-2-ynyl]-1-[(6-chloro-3-pyridinyl)methyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 44629090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).