About (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-propan-2-yloxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide
(2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-propan-2-yloxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide (PubChem CID 147178784) has the molecular formula C27H27ClFN5O5S
and a molecular weight of 588.06 g/mol. Its IUPAC name is (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-propan-2-yloxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide.
Molecular Properties
| Compound Name | (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-propan-2-yloxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide |
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| PubChem CID | 147178784 |
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| Molecular Formula | C27H27ClFN5O5S |
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| Molecular Weight | 588.06 g/mol |
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| Exact Mass | 587.14 |
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| IUPAC Name | (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-propan-2-yloxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide |
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| SMILES | CNC(=O)[C@H](C)Cn1cnc2ccc(-c3cnc(OC(C)C)c(NS(=O)(=O)c4ccc(F)cc4Cl)c3)cc2c1=O |
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| InChI | InChI=1S/C27H27ClFN5O5S/c1-15(2)39-26-23(33-40(37,38)24-8-6-19(29)11-21(24)28)10-18(12-31-26)17-5-7-22-20(9-17)27(36)34(14-32-22)13-16(3)25(35)30-4/h5-12,14-16,33H,13H2,1-4H3,(H,30,35)/t16-/m1/s1 |
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| InChIKey | BZDYTDIHJAEJTC-MRXNPFEDSA-N |
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| XLogP | 4.22 |
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| TPSA | 132.28 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 588.06 |
| LogP ≤ 5 | 4.22 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-propan-2-yloxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide?
The IUPAC name of (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-propan-2-yloxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide (CID 147178784) is (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-propan-2-yloxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide.
What is the SMILES notation for (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-propan-2-yloxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide?
The canonical SMILES for (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-propan-2-yloxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide is CNC(=O)[C@H](C)Cn1cnc2ccc(-c3cnc(OC(C)C)c(NS(=O)(=O)c4ccc(F)cc4Cl)c3)cc2c1=O.
What is the InChIKey of (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-propan-2-yloxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide?
The InChIKey is BZDYTDIHJAEJTC-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H27ClFN5O5S/c1-15(2)39-26-23(33-40(37,38)24-8-6-19(29)11-21(24)28)10-18(12-31-26)17-5-7-22-20(9-17)27(36)34(14-32-22)13-16(3)25(35)30-4/h5-12,14-16,33H,13H2,1-4H3,(H,30,35)/t16-/m1/s1.
What are the key properties of (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-propan-2-yloxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide?
(2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-propan-2-yloxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide has a molecular weight of 588.06 g/mol, XLogP of 4.22, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-propan-2-yloxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide is sourced from PubChem (CID 147178784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).