About N-(cyclopropylmethyl)-2-[[2-[2-[2-(cyclopropylmethylamino)-2-oxoethoxy]phenyl]quinazolin-4-yl]-(1H-indazol-5-yl)amino]acetamide
N-(cyclopropylmethyl)-2-[[2-[2-[2-(cyclopropylmethylamino)-2-oxoethoxy]phenyl]quinazolin-4-yl]-(1H-indazol-5-yl)amino]acetamide (PubChem CID 59361950) has the molecular formula C33H33N7O3
and a molecular weight of 575.67 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-2-[[2-[2-[2-(cyclopropylmethylamino)-2-oxoethoxy]phenyl]quinazolin-4-yl]-(1H-indazol-5-yl)amino]acetamide.
Molecular Properties
| Compound Name | N-(cyclopropylmethyl)-2-[[2-[2-[2-(cyclopropylmethylamino)-2-oxoethoxy]phenyl]quinazolin-4-yl]-(1H-indazol-5-yl)amino]acetamide |
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| PubChem CID | 59361950 |
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| Molecular Formula | C33H33N7O3 |
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| Molecular Weight | 575.67 g/mol |
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| Exact Mass | 575.26 |
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| IUPAC Name | N-(cyclopropylmethyl)-2-[[2-[2-[2-(cyclopropylmethylamino)-2-oxoethoxy]phenyl]quinazolin-4-yl]-(1H-indazol-5-yl)amino]acetamide |
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| SMILES | O=C(COc1ccccc1-c1nc(N(CC(=O)NCC2CC2)c2ccc3[nH]ncc3c2)c2ccccc2n1)NCC1CC1 |
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| InChI | InChI=1S/C33H33N7O3/c41-30(34-16-21-9-10-21)19-40(24-13-14-27-23(15-24)18-36-39-27)33-25-5-1-3-7-28(25)37-32(38-33)26-6-2-4-8-29(26)43-20-31(42)35-17-22-11-12-22/h1-8,13-15,18,21-22H,9-12,16-17,19-20H2,(H,34,41)(H,35,42)(H,36,39) |
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| InChIKey | GJPPTMZVTAWKPF-UHFFFAOYSA-N |
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| XLogP | 4.74 |
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| TPSA | 125.13 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 575.67 |
| LogP ≤ 5 | 4.74 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-(cyclopropylmethyl)-2-[[2-[2-[2-(cyclopropylmethylamino)-2-oxoethoxy]phenyl]quinazolin-4-yl]-(1H-indazol-5-yl)amino]acetamide?
The IUPAC name of N-(cyclopropylmethyl)-2-[[2-[2-[2-(cyclopropylmethylamino)-2-oxoethoxy]phenyl]quinazolin-4-yl]-(1H-indazol-5-yl)amino]acetamide (CID 59361950) is N-(cyclopropylmethyl)-2-[[2-[2-[2-(cyclopropylmethylamino)-2-oxoethoxy]phenyl]quinazolin-4-yl]-(1H-indazol-5-yl)amino]acetamide.
What is the SMILES notation for N-(cyclopropylmethyl)-2-[[2-[2-[2-(cyclopropylmethylamino)-2-oxoethoxy]phenyl]quinazolin-4-yl]-(1H-indazol-5-yl)amino]acetamide?
The canonical SMILES for N-(cyclopropylmethyl)-2-[[2-[2-[2-(cyclopropylmethylamino)-2-oxoethoxy]phenyl]quinazolin-4-yl]-(1H-indazol-5-yl)amino]acetamide is O=C(COc1ccccc1-c1nc(N(CC(=O)NCC2CC2)c2ccc3[nH]ncc3c2)c2ccccc2n1)NCC1CC1.
What is the InChIKey of N-(cyclopropylmethyl)-2-[[2-[2-[2-(cyclopropylmethylamino)-2-oxoethoxy]phenyl]quinazolin-4-yl]-(1H-indazol-5-yl)amino]acetamide?
The InChIKey is GJPPTMZVTAWKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N7O3/c41-30(34-16-21-9-10-21)19-40(24-13-14-27-23(15-24)18-36-39-27)33-25-5-1-3-7-28(25)37-32(38-33)26-6-2-4-8-29(26)43-20-31(42)35-17-22-11-12-22/h1-8,13-15,18,21-22H,9-12,16-17,19-20H2,(H,34,41)(H,35,42)(H,36,39).
What are the key properties of N-(cyclopropylmethyl)-2-[[2-[2-[2-(cyclopropylmethylamino)-2-oxoethoxy]phenyl]quinazolin-4-yl]-(1H-indazol-5-yl)amino]acetamide?
N-(cyclopropylmethyl)-2-[[2-[2-[2-(cyclopropylmethylamino)-2-oxoethoxy]phenyl]quinazolin-4-yl]-(1H-indazol-5-yl)amino]acetamide has a molecular weight of 575.67 g/mol, XLogP of 4.74, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-2-[[2-[2-[2-(cyclopropylmethylamino)-2-oxoethoxy]phenyl]quinazolin-4-yl]-(1H-indazol-5-yl)amino]acetamide is sourced from PubChem (CID 59361950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).