About [(3S)-1-[[7-(3-methyl-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]quinazolin-2-yl]methyl]pyrrolidin-3-yl]methanol
[(3S)-1-[[7-(3-methyl-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]quinazolin-2-yl]methyl]pyrrolidin-3-yl]methanol (PubChem CID 58665862) has the molecular formula C27H26F3N5O
and a molecular weight of 493.53 g/mol. Its IUPAC name is [(3S)-1-[[7-(3-methyl-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]quinazolin-2-yl]methyl]pyrrolidin-3-yl]methanol.
Molecular Properties
| Compound Name | [(3S)-1-[[7-(3-methyl-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]quinazolin-2-yl]methyl]pyrrolidin-3-yl]methanol |
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| PubChem CID | 58665862 |
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| Molecular Formula | C27H26F3N5O |
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| Molecular Weight | 493.53 g/mol |
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| Exact Mass | 493.21 |
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| IUPAC Name | [(3S)-1-[[7-(3-methyl-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]quinazolin-2-yl]methyl]pyrrolidin-3-yl]methanol |
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| SMILES | Cc1cccnc1-c1ccc2c(Nc3ccc(C(F)(F)F)cc3)nc(CN3CC[C@H](CO)C3)nc2c1 |
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| InChI | InChI=1S/C27H26F3N5O/c1-17-3-2-11-31-25(17)19-4-9-22-23(13-19)33-24(15-35-12-10-18(14-35)16-36)34-26(22)32-21-7-5-20(6-8-21)27(28,29)30/h2-9,11,13,18,36H,10,12,14-16H2,1H3,(H,32,33,34)/t18-/m0/s1 |
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| InChIKey | DRBHIGBMUGGTNJ-SFHVURJKSA-N |
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| XLogP | 5.58 |
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| TPSA | 74.17 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 493.53 |
| LogP ≤ 5 | 5.58 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of [(3S)-1-[[7-(3-methyl-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]quinazolin-2-yl]methyl]pyrrolidin-3-yl]methanol?
The IUPAC name of [(3S)-1-[[7-(3-methyl-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]quinazolin-2-yl]methyl]pyrrolidin-3-yl]methanol (CID 58665862) is [(3S)-1-[[7-(3-methyl-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]quinazolin-2-yl]methyl]pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3S)-1-[[7-(3-methyl-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]quinazolin-2-yl]methyl]pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3S)-1-[[7-(3-methyl-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]quinazolin-2-yl]methyl]pyrrolidin-3-yl]methanol is Cc1cccnc1-c1ccc2c(Nc3ccc(C(F)(F)F)cc3)nc(CN3CC[C@H](CO)C3)nc2c1.
What is the InChIKey of [(3S)-1-[[7-(3-methyl-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]quinazolin-2-yl]methyl]pyrrolidin-3-yl]methanol?
The InChIKey is DRBHIGBMUGGTNJ-SFHVURJKSA-N. The full InChI is InChI=1S/C27H26F3N5O/c1-17-3-2-11-31-25(17)19-4-9-22-23(13-19)33-24(15-35-12-10-18(14-35)16-36)34-26(22)32-21-7-5-20(6-8-21)27(28,29)30/h2-9,11,13,18,36H,10,12,14-16H2,1H3,(H,32,33,34)/t18-/m0/s1.
What are the key properties of [(3S)-1-[[7-(3-methyl-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]quinazolin-2-yl]methyl]pyrrolidin-3-yl]methanol?
[(3S)-1-[[7-(3-methyl-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]quinazolin-2-yl]methyl]pyrrolidin-3-yl]methanol has a molecular weight of 493.53 g/mol, XLogP of 5.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[[7-(3-methyl-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]quinazolin-2-yl]methyl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 58665862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).