About N-(6-tert-butyl-3-pyridinyl)-2-(3-phenylmethoxypropyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
N-(6-tert-butyl-3-pyridinyl)-2-(3-phenylmethoxypropyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (PubChem CID 10099560) has the molecular formula C33H32F3N5O
and a molecular weight of 571.65 g/mol. Its IUPAC name is N-(6-tert-butyl-3-pyridinyl)-2-(3-phenylmethoxypropyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.
Molecular Properties
| Compound Name | N-(6-tert-butyl-3-pyridinyl)-2-(3-phenylmethoxypropyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine |
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| PubChem CID | 10099560 |
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| Molecular Formula | C33H32F3N5O |
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| Molecular Weight | 571.65 g/mol |
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| Exact Mass | 571.26 |
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| IUPAC Name | N-(6-tert-butyl-3-pyridinyl)-2-(3-phenylmethoxypropyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine |
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| SMILES | CC(C)(C)c1ccc(Nc2nc(CCCOCc3ccccc3)nc3cc(-c4ncccc4C(F)(F)F)ccc23)cn1 |
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| InChI | InChI=1S/C33H32F3N5O/c1-32(2,3)28-16-14-24(20-38-28)39-31-25-15-13-23(30-26(33(34,35)36)11-7-17-37-30)19-27(25)40-29(41-31)12-8-18-42-21-22-9-5-4-6-10-22/h4-7,9-11,13-17,19-20H,8,12,18,21H2,1-3H3,(H,39,40,41) |
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| InChIKey | PODISEMDVNUEFD-UHFFFAOYSA-N |
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| XLogP | 8.30 |
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| TPSA | 72.82 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 571.65 |
| LogP ≤ 5 | 8.30 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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 N-(6-tert-butyl-3-pyridinyl)-2-(3-phenylmethoxypropyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The IUPAC name of N-(6-tert-butyl-3-pyridinyl)-2-(3-phenylmethoxypropyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (CID 10099560) is N-(6-tert-butyl-3-pyridinyl)-2-(3-phenylmethoxypropyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.
What is the SMILES notation for N-(6-tert-butyl-3-pyridinyl)-2-(3-phenylmethoxypropyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The canonical SMILES for N-(6-tert-butyl-3-pyridinyl)-2-(3-phenylmethoxypropyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is CC(C)(C)c1ccc(Nc2nc(CCCOCc3ccccc3)nc3cc(-c4ncccc4C(F)(F)F)ccc23)cn1.
What is the InChIKey of N-(6-tert-butyl-3-pyridinyl)-2-(3-phenylmethoxypropyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The InChIKey is PODISEMDVNUEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N5O/c1-32(2,3)28-16-14-24(20-38-28)39-31-25-15-13-23(30-26(33(34,35)36)11-7-17-37-30)19-27(25)40-29(41-31)12-8-18-42-21-22-9-5-4-6-10-22/h4-7,9-11,13-17,19-20H,8,12,18,21H2,1-3H3,(H,39,40,41).
What are the key properties of N-(6-tert-butyl-3-pyridinyl)-2-(3-phenylmethoxypropyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
N-(6-tert-butyl-3-pyridinyl)-2-(3-phenylmethoxypropyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine has a molecular weight of 571.65 g/mol, XLogP of 8.30, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-tert-butyl-3-pyridinyl)-2-(3-phenylmethoxypropyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 10099560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).