About 2-amino-N-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrimidine-5-carboxamide
2-amino-N-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrimidine-5-carboxamide (PubChem CID 169174343) has the molecular formula C26H27ClF3N7O2
and a molecular weight of 562.00 g/mol. Its IUPAC name is 2-amino-N-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrimidine-5-carboxamide.
Molecular Properties
| Compound Name | 2-amino-N-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrimidine-5-carboxamide |
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| PubChem CID | 169174343 |
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| Molecular Formula | C26H27ClF3N7O2 |
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| Molecular Weight | 562.00 g/mol |
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| Exact Mass | 561.19 |
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| IUPAC Name | 2-amino-N-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrimidine-5-carboxamide |
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| SMILES | CCN1CCN(Cc2ccc(NC(=O)c3cc(Cl)cc(NC(=O)c4cnc(N)nc4)c3)cc2C(F)(F)F)CC1 |
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| InChI | InChI=1S/C26H27ClF3N7O2/c1-2-36-5-7-37(8-6-36)15-16-3-4-20(12-22(16)26(28,29)30)34-23(38)17-9-19(27)11-21(10-17)35-24(39)18-13-32-25(31)33-14-18/h3-4,9-14H,2,5-8,15H2,1H3,(H,34,38)(H,35,39)(H2,31,32,33) |
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| InChIKey | QEVXVSAPZRPSKT-UHFFFAOYSA-N |
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| XLogP | 4.37 |
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| TPSA | 116.48 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 562.00 |
| LogP ≤ 5 | 4.37 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 2-amino-N-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-amino-N-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrimidine-5-carboxamide (CID 169174343) is 2-amino-N-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-amino-N-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-amino-N-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrimidine-5-carboxamide is CCN1CCN(Cc2ccc(NC(=O)c3cc(Cl)cc(NC(=O)c4cnc(N)nc4)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of 2-amino-N-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrimidine-5-carboxamide?
The InChIKey is QEVXVSAPZRPSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF3N7O2/c1-2-36-5-7-37(8-6-36)15-16-3-4-20(12-22(16)26(28,29)30)34-23(38)17-9-19(27)11-21(10-17)35-24(39)18-13-32-25(31)33-14-18/h3-4,9-14H,2,5-8,15H2,1H3,(H,34,38)(H,35,39)(H2,31,32,33).
What are the key properties of 2-amino-N-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrimidine-5-carboxamide?
2-amino-N-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrimidine-5-carboxamide has a molecular weight of 562.00 g/mol, XLogP of 4.37, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 169174343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).