About 3-[(1S)-1-cyclohexyl-4-[cyclohexyl-[(1-methylpyrazol-4-yl)methyl]amino]butyl]-6-phenoxy-4H-quinazolin-2-amine
3-[(1S)-1-cyclohexyl-4-[cyclohexyl-[(1-methylpyrazol-4-yl)methyl]amino]butyl]-6-phenoxy-4H-quinazolin-2-amine (PubChem CID 58443131) has the molecular formula C35H48N6O
and a molecular weight of 568.81 g/mol. Its IUPAC name is 3-[(1S)-1-cyclohexyl-4-[cyclohexyl-[(1-methylpyrazol-4-yl)methyl]amino]butyl]-6-phenoxy-4H-quinazolin-2-amine.
Molecular Properties
| Compound Name | 3-[(1S)-1-cyclohexyl-4-[cyclohexyl-[(1-methylpyrazol-4-yl)methyl]amino]butyl]-6-phenoxy-4H-quinazolin-2-amine |
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| PubChem CID | 58443131 |
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| Molecular Formula | C35H48N6O |
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| Molecular Weight | 568.81 g/mol |
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| Exact Mass | 568.39 |
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| IUPAC Name | 3-[(1S)-1-cyclohexyl-4-[cyclohexyl-[(1-methylpyrazol-4-yl)methyl]amino]butyl]-6-phenoxy-4H-quinazolin-2-amine |
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| SMILES | Cn1cc(CN(CCC[C@@H](C2CCCCC2)N2Cc3cc(Oc4ccccc4)ccc3N=C2N)C2CCCCC2)cn1 |
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| InChI | InChI=1S/C35H48N6O/c1-39-24-27(23-37-39)25-40(30-14-7-3-8-15-30)21-11-18-34(28-12-5-2-6-13-28)41-26-29-22-32(19-20-33(29)38-35(41)36)42-31-16-9-4-10-17-31/h4,9-10,16-17,19-20,22-24,28,30,34H,2-3,5-8,11-15,18,21,25-26H2,1H3,(H2,36,38)/t34-/m0/s1 |
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| InChIKey | UONVWEBGDLHJSL-UMSFTDKQSA-N |
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| XLogP | 7.54 |
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| TPSA | 71.91 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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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 | 568.81 |
| LogP ≤ 5 | 7.54 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 3-[(1S)-1-cyclohexyl-4-[cyclohexyl-[(1-methylpyrazol-4-yl)methyl]amino]butyl]-6-phenoxy-4H-quinazolin-2-amine?
The IUPAC name of 3-[(1S)-1-cyclohexyl-4-[cyclohexyl-[(1-methylpyrazol-4-yl)methyl]amino]butyl]-6-phenoxy-4H-quinazolin-2-amine (CID 58443131) is 3-[(1S)-1-cyclohexyl-4-[cyclohexyl-[(1-methylpyrazol-4-yl)methyl]amino]butyl]-6-phenoxy-4H-quinazolin-2-amine.
What is the SMILES notation for 3-[(1S)-1-cyclohexyl-4-[cyclohexyl-[(1-methylpyrazol-4-yl)methyl]amino]butyl]-6-phenoxy-4H-quinazolin-2-amine?
The canonical SMILES for 3-[(1S)-1-cyclohexyl-4-[cyclohexyl-[(1-methylpyrazol-4-yl)methyl]amino]butyl]-6-phenoxy-4H-quinazolin-2-amine is Cn1cc(CN(CCC[C@@H](C2CCCCC2)N2Cc3cc(Oc4ccccc4)ccc3N=C2N)C2CCCCC2)cn1.
What is the InChIKey of 3-[(1S)-1-cyclohexyl-4-[cyclohexyl-[(1-methylpyrazol-4-yl)methyl]amino]butyl]-6-phenoxy-4H-quinazolin-2-amine?
The InChIKey is UONVWEBGDLHJSL-UMSFTDKQSA-N. The full InChI is InChI=1S/C35H48N6O/c1-39-24-27(23-37-39)25-40(30-14-7-3-8-15-30)21-11-18-34(28-12-5-2-6-13-28)41-26-29-22-32(19-20-33(29)38-35(41)36)42-31-16-9-4-10-17-31/h4,9-10,16-17,19-20,22-24,28,30,34H,2-3,5-8,11-15,18,21,25-26H2,1H3,(H2,36,38)/t34-/m0/s1.
What are the key properties of 3-[(1S)-1-cyclohexyl-4-[cyclohexyl-[(1-methylpyrazol-4-yl)methyl]amino]butyl]-6-phenoxy-4H-quinazolin-2-amine?
3-[(1S)-1-cyclohexyl-4-[cyclohexyl-[(1-methylpyrazol-4-yl)methyl]amino]butyl]-6-phenoxy-4H-quinazolin-2-amine has a molecular weight of 568.81 g/mol, XLogP of 7.54, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-cyclohexyl-4-[cyclohexyl-[(1-methylpyrazol-4-yl)methyl]amino]butyl]-6-phenoxy-4H-quinazolin-2-amine is sourced from PubChem (CID 58443131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).