About (2S)-2-[[2-[[2-[ethyl-[(2-methoxyphenyl)carbamoyl]amino]ethyl-methylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
(2S)-2-[[2-[[2-[ethyl-[(2-methoxyphenyl)carbamoyl]amino]ethyl-methylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide (PubChem CID 71221623) has the molecular formula C27H37N7O3
and a molecular weight of 507.64 g/mol. Its IUPAC name is (2S)-2-[[2-[[2-[ethyl-[(2-methoxyphenyl)carbamoyl]amino]ethyl-methylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide.
Molecular Properties
| Compound Name | (2S)-2-[[2-[[2-[ethyl-[(2-methoxyphenyl)carbamoyl]amino]ethyl-methylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide |
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| PubChem CID | 71221623 |
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| Molecular Formula | C27H37N7O3 |
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| Molecular Weight | 507.64 g/mol |
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| Exact Mass | 507.30 |
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| IUPAC Name | (2S)-2-[[2-[[2-[ethyl-[(2-methoxyphenyl)carbamoyl]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)Nc1ccccc1OC |
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| InChI | InChI=1S/C27H37N7O3/c1-6-34(27(36)30-21-13-9-10-14-22(21)37-5)16-15-33(4)17-23-29-20-12-8-7-11-19(20)26(31-23)32-24(18(2)3)25(28)35/h7-14,18,24H,6,15-17H2,1-5H3,(H2,28,35)(H,30,36)(H,29,31,32)/t24-/m0/s1 |
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| InChIKey | ROTBQKLCZWUJGY-DEOSSOPVSA-N |
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| XLogP | 3.55 |
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| TPSA | 125.71 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 | 507.64 |
| LogP ≤ 5 | 3.55 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-[[2-[[2-[ethyl-[(2-methoxyphenyl)carbamoyl]amino]ethyl-methylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide?
The IUPAC name of (2S)-2-[[2-[[2-[ethyl-[(2-methoxyphenyl)carbamoyl]amino]ethyl-methylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide (CID 71221623) is (2S)-2-[[2-[[2-[ethyl-[(2-methoxyphenyl)carbamoyl]amino]ethyl-methylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-[[2-[[2-[ethyl-[(2-methoxyphenyl)carbamoyl]amino]ethyl-methylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide?
The canonical SMILES for (2S)-2-[[2-[[2-[ethyl-[(2-methoxyphenyl)carbamoyl]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)Nc1ccccc1OC.
What is the InChIKey of (2S)-2-[[2-[[2-[ethyl-[(2-methoxyphenyl)carbamoyl]amino]ethyl-methylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide?
The InChIKey is ROTBQKLCZWUJGY-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H37N7O3/c1-6-34(27(36)30-21-13-9-10-14-22(21)37-5)16-15-33(4)17-23-29-20-12-8-7-11-19(20)26(31-23)32-24(18(2)3)25(28)35/h7-14,18,24H,6,15-17H2,1-5H3,(H2,28,35)(H,30,36)(H,29,31,32)/t24-/m0/s1.
What are the key properties of (2S)-2-[[2-[[2-[ethyl-[(2-methoxyphenyl)carbamoyl]amino]ethyl-methylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide?
(2S)-2-[[2-[[2-[ethyl-[(2-methoxyphenyl)carbamoyl]amino]ethyl-methylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide has a molecular weight of 507.64 g/mol, XLogP of 3.55, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[2-[ethyl-[(2-methoxyphenyl)carbamoyl]amino]ethyl-methylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide is sourced from PubChem (CID 71221623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).