Basic information
- CAS
951134-42-2- Standard SMILES
FC(F)(F)c1ccc(Nc2ncnc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1- InChIKey
HSXSQLHUTDJCHN-UHFFFAOYSA-N- Molecular formula
- C21H17F6N5
- Average molar mass
- 453.4 g/mol
- Monoisotopic mass
- 453.13881454
Names & identifiers
- Preferred name
- N-(4-(trifluoromethyl)phenyl)-7-(3-(trifluoromethyl)pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepin-4-amine
- IUPAC
- N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
Names & synonyms
CHEMBL1289034SCHEMBL4191230HSXSQLHUTDJCHN-UHFFFAOYSA-NDTXSID601105835BDBM50331158951134-42-26,7,8,9-Tetrahydro-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5H-pyrimido[4,5-d]azepin-4-amineN-(4-(trifluoromethyl)phenyl)-7-(3-(trifluoromethyl)pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepin-4-amineN-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)pyridin-2-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
Database identifiers
- CAS
951134-42-2- PubChem CID
- 24782892
- DTXSID
DTXSID601105835- ChEMBL
CHEMBL1289034
Properties
Computed structural properties
- XLogP
- 5.3
- Topological polar surface area
- 53.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 3
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 606
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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