N-[3-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-amine

C17H16F3N5 — CID 20910278

IUPACN-[3-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-amine
SMILESFC(F)(F)c1cccc(Nc2ncnc3c2nc2n3CCCCC2)c1
InChIInChI=1S/C17H16F3N5/c18-17(19,20)11-5-4-6-12(9-11)23-15-14-16(22-10-21-15)25-8-3-1-2-7-13(25)24-14/h4-6,9-10H,1-3,7-8H2,(H,21,22,23)
InChIKeyRNQAIRGDTWLXIU-UHFFFAOYSA-N
MW347.34 g/mol
LogP4.32
Rot. Bonds2

About N-[3-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-amine

N-[3-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-amine (PubChem CID 20910278) has the molecular formula C17H16F3N5 and a molecular weight of 347.34 g/mol. Its IUPAC name is N-[3-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-amine.

Molecular Properties

Compound NameN-[3-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-amine
PubChem CID20910278
Molecular FormulaC17H16F3N5
Molecular Weight347.34 g/mol
Exact Mass347.14
IUPAC NameN-[3-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-amine
SMILESFC(F)(F)c1cccc(Nc2ncnc3c2nc2n3CCCCC2)c1
InChIInChI=1S/C17H16F3N5/c18-17(19,20)11-5-4-6-12(9-11)23-15-14-16(22-10-21-15)25-8-3-1-2-7-13(25)24-14/h4-6,9-10H,1-3,7-8H2,(H,21,22,23)
InChIKeyRNQAIRGDTWLXIU-UHFFFAOYSA-N
XLogP4.32
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[3-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,4-difluorophenyl)-6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-amine
CID 20912616
N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-(trifluoromethyl)aniline
CID 7523866
9-(oxan-2-yl)-N-[3-(trifluoromethyl)phenyl]purin-6-amine
CID 71578828
N-(pyridin-3-ylmethyl)-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-amine
CID 20910304
5-nitro-6-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 23489205
N-[(4-methoxyphenyl)methyl]-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-amine
CID 20910322
4-chloro-6,7,8,9-tetrahydropurino[9,8-a]pyridine
CID 53213130
N-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-amine
CID 170560489
3-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-one
CID 46276340
6-N-(4-fluorophenyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 19148458
4-N-(3-bromophenyl)-6-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 19148508
7-(4-fluorophenyl)-5,6-dimethyl-N-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 46290431

Frequently Asked Questions

What is the IUPAC name of N-[3-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-amine?
The IUPAC name of N-[3-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-amine (CID 20910278) is N-[3-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-amine.
What is the SMILES notation for N-[3-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-amine?
The canonical SMILES for N-[3-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-amine is FC(F)(F)c1cccc(Nc2ncnc3c2nc2n3CCCCC2)c1.
What is the InChIKey of N-[3-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-amine?
The InChIKey is RNQAIRGDTWLXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5/c18-17(19,20)11-5-4-6-12(9-11)23-15-14-16(22-10-21-15)25-8-3-1-2-7-13(25)24-14/h4-6,9-10H,1-3,7-8H2,(H,21,22,23).
What are the key properties of N-[3-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-amine?
N-[3-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-amine has a molecular weight of 347.34 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-amine is sourced from PubChem (CID 20910278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).