About 4-[[1-[3-[(2-amino-4-cyclopropyl-4-iminobutanoyl)amino]phenyl]-3-hydroxypropyl]amino]quinazoline-8-carboxamide
4-[[1-[3-[(2-amino-4-cyclopropyl-4-iminobutanoyl)amino]phenyl]-3-hydroxypropyl]amino]quinazoline-8-carboxamide (PubChem CID 89044080) has the molecular formula C25H29N7O3
and a molecular weight of 475.55 g/mol. Its IUPAC name is 4-[[1-[3-[(2-amino-4-cyclopropyl-4-iminobutanoyl)amino]phenyl]-3-hydroxypropyl]amino]quinazoline-8-carboxamide.
Molecular Properties
| Compound Name | 4-[[1-[3-[(2-amino-4-cyclopropyl-4-iminobutanoyl)amino]phenyl]-3-hydroxypropyl]amino]quinazoline-8-carboxamide |
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| PubChem CID | 89044080 |
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| Molecular Formula | C25H29N7O3 |
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| Molecular Weight | 475.55 g/mol |
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| Exact Mass | 475.23 |
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| IUPAC Name | 4-[[1-[3-[(2-amino-4-cyclopropyl-4-iminobutanoyl)amino]phenyl]-3-hydroxypropyl]amino]quinazoline-8-carboxamide |
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| SMILES | [H]/N=C(/CC(N)C(=O)Nc1cccc(C(CCO)Nc2ncnc3c(C(N)=O)cccc23)c1)C1CC1 |
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| InChI | InChI=1S/C25H29N7O3/c26-19(14-7-8-14)12-20(27)25(35)31-16-4-1-3-15(11-16)21(9-10-33)32-24-18-6-2-5-17(23(28)34)22(18)29-13-30-24/h1-6,11,13-14,20-21,26,33H,7-10,12,27H2,(H2,28,34)(H,31,35)(H,29,30,32)/b26-19- |
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| InChIKey | SVCGYJCVSXQWIZ-XHPQRKPJSA-N |
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| XLogP | 2.35 |
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| TPSA | 180.10 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 475.55 |
| LogP ≤ 5 | 2.35 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[[1-[3-[(2-amino-4-cyclopropyl-4-iminobutanoyl)amino]phenyl]-3-hydroxypropyl]amino]quinazoline-8-carboxamide?
The IUPAC name of 4-[[1-[3-[(2-amino-4-cyclopropyl-4-iminobutanoyl)amino]phenyl]-3-hydroxypropyl]amino]quinazoline-8-carboxamide (CID 89044080) is 4-[[1-[3-[(2-amino-4-cyclopropyl-4-iminobutanoyl)amino]phenyl]-3-hydroxypropyl]amino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[1-[3-[(2-amino-4-cyclopropyl-4-iminobutanoyl)amino]phenyl]-3-hydroxypropyl]amino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[[1-[3-[(2-amino-4-cyclopropyl-4-iminobutanoyl)amino]phenyl]-3-hydroxypropyl]amino]quinazoline-8-carboxamide is [H]/N=C(/CC(N)C(=O)Nc1cccc(C(CCO)Nc2ncnc3c(C(N)=O)cccc23)c1)C1CC1.
What is the InChIKey of 4-[[1-[3-[(2-amino-4-cyclopropyl-4-iminobutanoyl)amino]phenyl]-3-hydroxypropyl]amino]quinazoline-8-carboxamide?
The InChIKey is SVCGYJCVSXQWIZ-XHPQRKPJSA-N. The full InChI is InChI=1S/C25H29N7O3/c26-19(14-7-8-14)12-20(27)25(35)31-16-4-1-3-15(11-16)21(9-10-33)32-24-18-6-2-5-17(23(28)34)22(18)29-13-30-24/h1-6,11,13-14,20-21,26,33H,7-10,12,27H2,(H2,28,34)(H,31,35)(H,29,30,32)/b26-19-.
What are the key properties of 4-[[1-[3-[(2-amino-4-cyclopropyl-4-iminobutanoyl)amino]phenyl]-3-hydroxypropyl]amino]quinazoline-8-carboxamide?
4-[[1-[3-[(2-amino-4-cyclopropyl-4-iminobutanoyl)amino]phenyl]-3-hydroxypropyl]amino]quinazoline-8-carboxamide has a molecular weight of 475.55 g/mol, XLogP of 2.35, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[3-[(2-amino-4-cyclopropyl-4-iminobutanoyl)amino]phenyl]-3-hydroxypropyl]amino]quinazoline-8-carboxamide is sourced from PubChem (CID 89044080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).