About benzyl (2R)-4-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazoline-2-carbonyl]-2-methylpiperazine-1-carboxylate
benzyl (2R)-4-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazoline-2-carbonyl]-2-methylpiperazine-1-carboxylate (PubChem CID 150949311) has the molecular formula C28H28ClN7O3
and a molecular weight of 546.03 g/mol. Its IUPAC name is benzyl (2R)-4-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazoline-2-carbonyl]-2-methylpiperazine-1-carboxylate.
Molecular Properties
| Compound Name | benzyl (2R)-4-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazoline-2-carbonyl]-2-methylpiperazine-1-carboxylate |
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| PubChem CID | 150949311 |
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| Molecular Formula | C28H28ClN7O3 |
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| Molecular Weight | 546.03 g/mol |
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| Exact Mass | 545.19 |
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| IUPAC Name | benzyl (2R)-4-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazoline-2-carbonyl]-2-methylpiperazine-1-carboxylate |
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| SMILES | C[C@@H]1CN(C(=O)c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3n2)CCN1C(=O)OCc1ccccc1 |
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| InChI | InChI=1S/C28H28ClN7O3/c1-17-15-35(11-12-36(17)28(38)39-16-18-5-3-2-4-6-18)27(37)26-30-22-10-9-20(29)13-21(22)25(32-26)31-24-14-23(33-34-24)19-7-8-19/h2-6,9-10,13-14,17,19H,7-8,11-12,15-16H2,1H3,(H2,30,31,32,33,34)/t17-/m1/s1 |
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| InChIKey | LJTGHARCXAMOKA-QGZVFWFLSA-N |
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| XLogP | 5.11 |
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| TPSA | 116.34 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 | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 546.03 |
| LogP ≤ 5 | 5.11 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of benzyl (2R)-4-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazoline-2-carbonyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of benzyl (2R)-4-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazoline-2-carbonyl]-2-methylpiperazine-1-carboxylate (CID 150949311) is benzyl (2R)-4-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazoline-2-carbonyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for benzyl (2R)-4-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazoline-2-carbonyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for benzyl (2R)-4-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazoline-2-carbonyl]-2-methylpiperazine-1-carboxylate is C[C@@H]1CN(C(=O)c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3n2)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-4-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazoline-2-carbonyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is LJTGHARCXAMOKA-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H28ClN7O3/c1-17-15-35(11-12-36(17)28(38)39-16-18-5-3-2-4-6-18)27(37)26-30-22-10-9-20(29)13-21(22)25(32-26)31-24-14-23(33-34-24)19-7-8-19/h2-6,9-10,13-14,17,19H,7-8,11-12,15-16H2,1H3,(H2,30,31,32,33,34)/t17-/m1/s1.
What are the key properties of benzyl (2R)-4-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazoline-2-carbonyl]-2-methylpiperazine-1-carboxylate?
benzyl (2R)-4-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazoline-2-carbonyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 546.03 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-4-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazoline-2-carbonyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 150949311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).