About N-[5-[2-[(4-aminocyclohexyl)amino]-8-(trifluoromethyl)quinazolin-6-yl]-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide
N-[5-[2-[(4-aminocyclohexyl)amino]-8-(trifluoromethyl)quinazolin-6-yl]-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide (PubChem CID 137351927) has the molecular formula C27H26ClF3N6O3S
and a molecular weight of 607.06 g/mol. Its IUPAC name is N-[5-[2-[(4-aminocyclohexyl)amino]-8-(trifluoromethyl)quinazolin-6-yl]-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide.
Molecular Properties
| Compound Name | N-[5-[2-[(4-aminocyclohexyl)amino]-8-(trifluoromethyl)quinazolin-6-yl]-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide |
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| PubChem CID | 137351927 |
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| Molecular Formula | C27H26ClF3N6O3S |
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| Molecular Weight | 607.06 g/mol |
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| Exact Mass | 606.14 |
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| IUPAC Name | N-[5-[2-[(4-aminocyclohexyl)amino]-8-(trifluoromethyl)quinazolin-6-yl]-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide |
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| SMILES | COc1nc(NS(=O)(=O)c2ccccc2Cl)ccc1-c1cc(C(F)(F)F)c2nc(NC3CCC(N)CC3)ncc2c1 |
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| InChI | InChI=1S/C27H26ClF3N6O3S/c1-40-25-19(10-11-23(35-25)37-41(38,39)22-5-3-2-4-21(22)28)15-12-16-14-33-26(34-18-8-6-17(32)7-9-18)36-24(16)20(13-15)27(29,30)31/h2-5,10-14,17-18H,6-9,32H2,1H3,(H,35,37)(H,33,34,36) |
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| InChIKey | CYTHEXXMWZYSLG-UHFFFAOYSA-N |
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| XLogP | 5.86 |
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| TPSA | 132.12 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 607.06 |
| LogP ≤ 5 | 5.86 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of N-[5-[2-[(4-aminocyclohexyl)amino]-8-(trifluoromethyl)quinazolin-6-yl]-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide?
The IUPAC name of N-[5-[2-[(4-aminocyclohexyl)amino]-8-(trifluoromethyl)quinazolin-6-yl]-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide (CID 137351927) is N-[5-[2-[(4-aminocyclohexyl)amino]-8-(trifluoromethyl)quinazolin-6-yl]-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide.
What is the SMILES notation for N-[5-[2-[(4-aminocyclohexyl)amino]-8-(trifluoromethyl)quinazolin-6-yl]-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide?
The canonical SMILES for N-[5-[2-[(4-aminocyclohexyl)amino]-8-(trifluoromethyl)quinazolin-6-yl]-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide is COc1nc(NS(=O)(=O)c2ccccc2Cl)ccc1-c1cc(C(F)(F)F)c2nc(NC3CCC(N)CC3)ncc2c1.
What is the InChIKey of N-[5-[2-[(4-aminocyclohexyl)amino]-8-(trifluoromethyl)quinazolin-6-yl]-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide?
The InChIKey is CYTHEXXMWZYSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF3N6O3S/c1-40-25-19(10-11-23(35-25)37-41(38,39)22-5-3-2-4-21(22)28)15-12-16-14-33-26(34-18-8-6-17(32)7-9-18)36-24(16)20(13-15)27(29,30)31/h2-5,10-14,17-18H,6-9,32H2,1H3,(H,35,37)(H,33,34,36).
What are the key properties of N-[5-[2-[(4-aminocyclohexyl)amino]-8-(trifluoromethyl)quinazolin-6-yl]-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide?
N-[5-[2-[(4-aminocyclohexyl)amino]-8-(trifluoromethyl)quinazolin-6-yl]-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide has a molecular weight of 607.06 g/mol, XLogP of 5.86, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[(4-aminocyclohexyl)amino]-8-(trifluoromethyl)quinazolin-6-yl]-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide is sourced from PubChem (CID 137351927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).