About (2R)-2-[[2-amino-7-[3-[[methyl(2-phenylethyl)amino]methyl]-4-pyridinyl]quinazolin-4-yl]amino]-2-methylhexan-1-ol
(2R)-2-[[2-amino-7-[3-[[methyl(2-phenylethyl)amino]methyl]-4-pyridinyl]quinazolin-4-yl]amino]-2-methylhexan-1-ol (PubChem CID 169156285) has the molecular formula C30H38N6O
and a molecular weight of 498.68 g/mol. Its IUPAC name is (2R)-2-[[2-amino-7-[3-[[methyl(2-phenylethyl)amino]methyl]-4-pyridinyl]quinazolin-4-yl]amino]-2-methylhexan-1-ol.
Molecular Properties
| Compound Name | (2R)-2-[[2-amino-7-[3-[[methyl(2-phenylethyl)amino]methyl]-4-pyridinyl]quinazolin-4-yl]amino]-2-methylhexan-1-ol |
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| PubChem CID | 169156285 |
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| Molecular Formula | C30H38N6O |
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| Molecular Weight | 498.68 g/mol |
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| Exact Mass | 498.31 |
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| IUPAC Name | (2R)-2-[[2-amino-7-[3-[[methyl(2-phenylethyl)amino]methyl]-4-pyridinyl]quinazolin-4-yl]amino]-2-methylhexan-1-ol |
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| SMILES | CCCC[C@](C)(CO)Nc1nc(N)nc2cc(-c3ccncc3CN(C)CCc3ccccc3)ccc12 |
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| InChI | InChI=1S/C30H38N6O/c1-4-5-15-30(2,21-37)35-28-26-12-11-23(18-27(26)33-29(31)34-28)25-13-16-32-19-24(25)20-36(3)17-14-22-9-7-6-8-10-22/h6-13,16,18-19,37H,4-5,14-15,17,20-21H2,1-3H3,(H3,31,33,34,35)/t30-/m1/s1 |
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| InChIKey | OYECVTFOPWRZSY-SSEXGKCCSA-N |
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| XLogP | 5.30 |
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| TPSA | 100.19 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 | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 498.68 |
| LogP ≤ 5 | 5.30 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of (2R)-2-[[2-amino-7-[3-[[methyl(2-phenylethyl)amino]methyl]-4-pyridinyl]quinazolin-4-yl]amino]-2-methylhexan-1-ol?
The IUPAC name of (2R)-2-[[2-amino-7-[3-[[methyl(2-phenylethyl)amino]methyl]-4-pyridinyl]quinazolin-4-yl]amino]-2-methylhexan-1-ol (CID 169156285) is (2R)-2-[[2-amino-7-[3-[[methyl(2-phenylethyl)amino]methyl]-4-pyridinyl]quinazolin-4-yl]amino]-2-methylhexan-1-ol.
What is the SMILES notation for (2R)-2-[[2-amino-7-[3-[[methyl(2-phenylethyl)amino]methyl]-4-pyridinyl]quinazolin-4-yl]amino]-2-methylhexan-1-ol?
The canonical SMILES for (2R)-2-[[2-amino-7-[3-[[methyl(2-phenylethyl)amino]methyl]-4-pyridinyl]quinazolin-4-yl]amino]-2-methylhexan-1-ol is CCCC[C@](C)(CO)Nc1nc(N)nc2cc(-c3ccncc3CN(C)CCc3ccccc3)ccc12.
What is the InChIKey of (2R)-2-[[2-amino-7-[3-[[methyl(2-phenylethyl)amino]methyl]-4-pyridinyl]quinazolin-4-yl]amino]-2-methylhexan-1-ol?
The InChIKey is OYECVTFOPWRZSY-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H38N6O/c1-4-5-15-30(2,21-37)35-28-26-12-11-23(18-27(26)33-29(31)34-28)25-13-16-32-19-24(25)20-36(3)17-14-22-9-7-6-8-10-22/h6-13,16,18-19,37H,4-5,14-15,17,20-21H2,1-3H3,(H3,31,33,34,35)/t30-/m1/s1.
What are the key properties of (2R)-2-[[2-amino-7-[3-[[methyl(2-phenylethyl)amino]methyl]-4-pyridinyl]quinazolin-4-yl]amino]-2-methylhexan-1-ol?
(2R)-2-[[2-amino-7-[3-[[methyl(2-phenylethyl)amino]methyl]-4-pyridinyl]quinazolin-4-yl]amino]-2-methylhexan-1-ol has a molecular weight of 498.68 g/mol, XLogP of 5.30, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-amino-7-[3-[[methyl(2-phenylethyl)amino]methyl]-4-pyridinyl]quinazolin-4-yl]amino]-2-methylhexan-1-ol is sourced from PubChem (CID 169156285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).