About 4-[[1-[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]-3-piperidin-1-ylpropyl]amino]quinazoline-8-carboxamide
4-[[1-[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]-3-piperidin-1-ylpropyl]amino]quinazoline-8-carboxamide (PubChem CID 66763511) has the molecular formula C30H34N8O2
and a molecular weight of 538.66 g/mol. Its IUPAC name is 4-[[1-[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]-3-piperidin-1-ylpropyl]amino]quinazoline-8-carboxamide.
Molecular Properties
| Compound Name | 4-[[1-[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]-3-piperidin-1-ylpropyl]amino]quinazoline-8-carboxamide |
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| PubChem CID | 66763511 |
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| Molecular Formula | C30H34N8O2 |
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| Molecular Weight | 538.66 g/mol |
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| Exact Mass | 538.28 |
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| IUPAC Name | 4-[[1-[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]-3-piperidin-1-ylpropyl]amino]quinazoline-8-carboxamide |
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| SMILES | NC(=O)c1cccc2c(NC(CCN3CCCCC3)c3cccc(NC(=O)c4cc(C5CC5)[nH]n4)c3)ncnc12 |
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| InChI | InChI=1S/C30H34N8O2/c31-28(39)22-8-5-9-23-27(22)32-18-33-29(23)35-24(12-15-38-13-2-1-3-14-38)20-6-4-7-21(16-20)34-30(40)26-17-25(36-37-26)19-10-11-19/h4-9,16-19,24H,1-3,10-15H2,(H2,31,39)(H,34,40)(H,36,37)(H,32,33,35) |
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| InChIKey | KVCDJGONTKRMNW-UHFFFAOYSA-N |
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| XLogP | 4.61 |
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| TPSA | 141.92 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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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 | 538.66 |
| LogP ≤ 5 | 4.61 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 4-[[1-[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]-3-piperidin-1-ylpropyl]amino]quinazoline-8-carboxamide?
The IUPAC name of 4-[[1-[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]-3-piperidin-1-ylpropyl]amino]quinazoline-8-carboxamide (CID 66763511) is 4-[[1-[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]-3-piperidin-1-ylpropyl]amino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[1-[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]-3-piperidin-1-ylpropyl]amino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[[1-[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]-3-piperidin-1-ylpropyl]amino]quinazoline-8-carboxamide is NC(=O)c1cccc2c(NC(CCN3CCCCC3)c3cccc(NC(=O)c4cc(C5CC5)[nH]n4)c3)ncnc12.
What is the InChIKey of 4-[[1-[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]-3-piperidin-1-ylpropyl]amino]quinazoline-8-carboxamide?
The InChIKey is KVCDJGONTKRMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N8O2/c31-28(39)22-8-5-9-23-27(22)32-18-33-29(23)35-24(12-15-38-13-2-1-3-14-38)20-6-4-7-21(16-20)34-30(40)26-17-25(36-37-26)19-10-11-19/h4-9,16-19,24H,1-3,10-15H2,(H2,31,39)(H,34,40)(H,36,37)(H,32,33,35).
What are the key properties of 4-[[1-[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]-3-piperidin-1-ylpropyl]amino]quinazoline-8-carboxamide?
4-[[1-[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]-3-piperidin-1-ylpropyl]amino]quinazoline-8-carboxamide has a molecular weight of 538.66 g/mol, XLogP of 4.61, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]-3-piperidin-1-ylpropyl]amino]quinazoline-8-carboxamide is sourced from PubChem (CID 66763511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).