About (2S)-2-[[2-[[2-[ethyl-[(3-fluorophenyl)methylcarbamoyl]amino]ethyl-methylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
(2S)-2-[[2-[[2-[ethyl-[(3-fluorophenyl)methylcarbamoyl]amino]ethyl-methylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide (PubChem CID 71221642) has the molecular formula C27H36FN7O2
and a molecular weight of 509.63 g/mol. Its IUPAC name is (2S)-2-[[2-[[2-[ethyl-[(3-fluorophenyl)methylcarbamoyl]amino]ethyl-methylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide.
Molecular Properties
| Compound Name | (2S)-2-[[2-[[2-[ethyl-[(3-fluorophenyl)methylcarbamoyl]amino]ethyl-methylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide |
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| PubChem CID | 71221642 |
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| Molecular Formula | C27H36FN7O2 |
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| Molecular Weight | 509.63 g/mol |
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| Exact Mass | 509.29 |
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| IUPAC Name | (2S)-2-[[2-[[2-[ethyl-[(3-fluorophenyl)methylcarbamoyl]amino]ethyl-methylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide |
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| SMILES | CCN(CCN(C)Cc1nc(N[C@H](C(N)=O)C(C)C)c2ccccc2n1)C(=O)NCc1cccc(F)c1 |
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| InChI | InChI=1S/C27H36FN7O2/c1-5-35(27(37)30-16-19-9-8-10-20(28)15-19)14-13-34(4)17-23-31-22-12-7-6-11-21(22)26(32-23)33-24(18(2)3)25(29)36/h6-12,15,18,24H,5,13-14,16-17H2,1-4H3,(H2,29,36)(H,30,37)(H,31,32,33)/t24-/m0/s1 |
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| InChIKey | PWHPINLDTJCHCX-DEOSSOPVSA-N |
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| XLogP | 3.35 |
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| TPSA | 116.48 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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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 | 509.63 |
| LogP ≤ 5 | 3.35 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-[[2-[[2-[ethyl-[(3-fluorophenyl)methylcarbamoyl]amino]ethyl-methylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide?
The IUPAC name of (2S)-2-[[2-[[2-[ethyl-[(3-fluorophenyl)methylcarbamoyl]amino]ethyl-methylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide (CID 71221642) is (2S)-2-[[2-[[2-[ethyl-[(3-fluorophenyl)methylcarbamoyl]amino]ethyl-methylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-[[2-[[2-[ethyl-[(3-fluorophenyl)methylcarbamoyl]amino]ethyl-methylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide?
The canonical SMILES for (2S)-2-[[2-[[2-[ethyl-[(3-fluorophenyl)methylcarbamoyl]amino]ethyl-methylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide is CCN(CCN(C)Cc1nc(N[C@H](C(N)=O)C(C)C)c2ccccc2n1)C(=O)NCc1cccc(F)c1.
What is the InChIKey of (2S)-2-[[2-[[2-[ethyl-[(3-fluorophenyl)methylcarbamoyl]amino]ethyl-methylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide?
The InChIKey is PWHPINLDTJCHCX-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H36FN7O2/c1-5-35(27(37)30-16-19-9-8-10-20(28)15-19)14-13-34(4)17-23-31-22-12-7-6-11-21(22)26(32-23)33-24(18(2)3)25(29)36/h6-12,15,18,24H,5,13-14,16-17H2,1-4H3,(H2,29,36)(H,30,37)(H,31,32,33)/t24-/m0/s1.
What are the key properties of (2S)-2-[[2-[[2-[ethyl-[(3-fluorophenyl)methylcarbamoyl]amino]ethyl-methylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide?
(2S)-2-[[2-[[2-[ethyl-[(3-fluorophenyl)methylcarbamoyl]amino]ethyl-methylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide has a molecular weight of 509.63 g/mol, XLogP of 3.35, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[2-[ethyl-[(3-fluorophenyl)methylcarbamoyl]amino]ethyl-methylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide is sourced from PubChem (CID 71221642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).