About pentyl (2R)-4-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazoline-2-carbonyl]-2-methylpiperazine-1-carboxylate
pentyl (2R)-4-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazoline-2-carbonyl]-2-methylpiperazine-1-carboxylate (PubChem CID 150850914) has the molecular formula C26H32ClN7O3
and a molecular weight of 526.04 g/mol. Its IUPAC name is pentyl (2R)-4-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazoline-2-carbonyl]-2-methylpiperazine-1-carboxylate.
Molecular Properties
| Compound Name | pentyl (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 | 150850914 |
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| Molecular Formula | C26H32ClN7O3 |
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| Molecular Weight | 526.04 g/mol |
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| Exact Mass | 525.23 |
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| IUPAC Name | pentyl (2R)-4-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazoline-2-carbonyl]-2-methylpiperazine-1-carboxylate |
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| SMILES | CCCCCOC(=O)N1CCN(C(=O)c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3n2)C[C@H]1C |
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| InChI | InChI=1S/C26H32ClN7O3/c1-3-4-5-12-37-26(36)34-11-10-33(15-16(34)2)25(35)24-28-20-9-8-18(27)13-19(20)23(30-24)29-22-14-21(31-32-22)17-6-7-17/h8-9,13-14,16-17H,3-7,10-12,15H2,1-2H3,(H2,28,29,30,31,32)/t16-/m1/s1 |
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| InChIKey | KPZXPSWJTJVNFX-MRXNPFEDSA-N |
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| XLogP | 5.10 |
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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 | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 526.04 |
| LogP ≤ 5 | 5.10 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of pentyl (2R)-4-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazoline-2-carbonyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of pentyl (2R)-4-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazoline-2-carbonyl]-2-methylpiperazine-1-carboxylate (CID 150850914) is pentyl (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 pentyl (2R)-4-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazoline-2-carbonyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for pentyl (2R)-4-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazoline-2-carbonyl]-2-methylpiperazine-1-carboxylate is CCCCCOC(=O)N1CCN(C(=O)c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3n2)C[C@H]1C.
What is the InChIKey of pentyl (2R)-4-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazoline-2-carbonyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is KPZXPSWJTJVNFX-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H32ClN7O3/c1-3-4-5-12-37-26(36)34-11-10-33(15-16(34)2)25(35)24-28-20-9-8-18(27)13-19(20)23(30-24)29-22-14-21(31-32-22)17-6-7-17/h8-9,13-14,16-17H,3-7,10-12,15H2,1-2H3,(H2,28,29,30,31,32)/t16-/m1/s1.
What are the key properties of pentyl (2R)-4-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazoline-2-carbonyl]-2-methylpiperazine-1-carboxylate?
pentyl (2R)-4-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazoline-2-carbonyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 526.04 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl (2R)-4-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazoline-2-carbonyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 150850914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).