9-[(2-chloro-4-fluorophenyl)methyl]-N-cyclopropyl-4-(trifluoromethyl)-1H-purin-6-amine

C16H14ClF4N5 — CID 68700553

IUPAC9-[(2-chloro-4-fluorophenyl)methyl]-N-cyclopropyl-4-(trifluoromethyl)-1H-purin-6-amine
SMILESFc1ccc(CN2C=NC3=C(NC4CC4)NC=NC32C(F)(F)F)c(Cl)c1
InChIInChI=1S/C16H14ClF4N5/c17-12-5-10(18)2-1-9(12)6-26-8-23-13-14(25-11-3-4-11)22-7-24-15(13,26)16(19,20)21/h1-2,5,7-8,11,25H,3-4,6H2,(H,22,24)
InChIKeySKPIDPUUZPUYBB-UHFFFAOYSA-N
MW387.77 g/mol
LogP3.13
Rot. Bonds4

About 9-[(2-chloro-4-fluorophenyl)methyl]-N-cyclopropyl-4-(trifluoromethyl)-1H-purin-6-amine

9-[(2-chloro-4-fluorophenyl)methyl]-N-cyclopropyl-4-(trifluoromethyl)-1H-purin-6-amine (PubChem CID 68700553) has the molecular formula C16H14ClF4N5 and a molecular weight of 387.77 g/mol. Its IUPAC name is 9-[(2-chloro-4-fluorophenyl)methyl]-N-cyclopropyl-4-(trifluoromethyl)-1H-purin-6-amine.

Molecular Properties

Compound Name9-[(2-chloro-4-fluorophenyl)methyl]-N-cyclopropyl-4-(trifluoromethyl)-1H-purin-6-amine
PubChem CID68700553
Molecular FormulaC16H14ClF4N5
Molecular Weight387.77 g/mol
Exact Mass387.09
IUPAC Name9-[(2-chloro-4-fluorophenyl)methyl]-N-cyclopropyl-4-(trifluoromethyl)-1H-purin-6-amine
SMILESFc1ccc(CN2C=NC3=C(NC4CC4)NC=NC32C(F)(F)F)c(Cl)c1
InChIInChI=1S/C16H14ClF4N5/c17-12-5-10(18)2-1-9(12)6-26-8-23-13-14(25-11-3-4-11)22-7-24-15(13,26)16(19,20)21/h1-2,5,7-8,11,25H,3-4,6H2,(H,22,24)
InChIKeySKPIDPUUZPUYBB-UHFFFAOYSA-N
XLogP3.13
TPSA52.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.77
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 9-[(2-chloro-4-fluorophenyl)methyl]-N-cyclopropyl-4-(trifluoromethyl)-1H-purin-6-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

DJ 7141
CID 174123
N-[2-(2-chloro-6-fluorophenyl)-1-phenylethyl]-4,5-dihydro-1H-imidazol-2-amine
CID 25032749
N-[(2-chloro-3-fluorophenyl)methyl]-4,5-dihydro-1H-imidazol-2-amine
CID 44538689
2-(2-chloro-6-fluorophenyl)-7-methyl-5-[5-(trifluoromethyl)-2,3,5,6-tetrahydro-1H-benzimidazol-2-yl]-3a,4-dihydro-1H-benzimidazole
CID 68266746
N-[1-(2-chloro-4-fluorophenyl)-2-phenylethyl]-4,5-dihydro-1H-imidazol-2-amine
CID 69189578
1-[(1Z)-2-amino-1-[1-(2-chloro-6-fluorophenyl)ethenyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]buta-1,3-dienyl]-2-[(3-fluorophenyl)methyl]guanidine
CID 89271589
(E)-1-N-[(2-chlorophenyl)methyl]-3-(cyclopropylmethylimino)-3-(3,3-difluoropyrrolidin-1-yl)-1-(methylideneamino)prop-1-ene-1,2-diamine
CID 137381227
[3-Benzyl-5-(2-chloro-4-fluorophenyl)-4,5-dihydroimidazol-4-yl]methanamine
CID 143554109
6-(2-chloro-6-fluorophenyl)-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]imidazole
CID 174124
N-[2-(2-chloro-4-fluorophenyl)-1-phenylethyl]-4,5-dihydro-1H-imidazol-2-amine
CID 11961273
1-Benzyl-5-(2-chloro-6-fluorophenyl)-4,5-dihydroimidazol-2-amine
CID 79497987
5-(2-Chloro-6-fluorophenyl)-1-prop-2-enyl-4,5-dihydroimidazol-2-amine
CID 79498416

Frequently Asked Questions

What is the IUPAC name of 9-[(2-chloro-4-fluorophenyl)methyl]-N-cyclopropyl-4-(trifluoromethyl)-1H-purin-6-amine?
The IUPAC name of 9-[(2-chloro-4-fluorophenyl)methyl]-N-cyclopropyl-4-(trifluoromethyl)-1H-purin-6-amine (CID 68700553) is 9-[(2-chloro-4-fluorophenyl)methyl]-N-cyclopropyl-4-(trifluoromethyl)-1H-purin-6-amine.
What is the SMILES notation for 9-[(2-chloro-4-fluorophenyl)methyl]-N-cyclopropyl-4-(trifluoromethyl)-1H-purin-6-amine?
The canonical SMILES for 9-[(2-chloro-4-fluorophenyl)methyl]-N-cyclopropyl-4-(trifluoromethyl)-1H-purin-6-amine is Fc1ccc(CN2C=NC3=C(NC4CC4)NC=NC32C(F)(F)F)c(Cl)c1.
What is the InChIKey of 9-[(2-chloro-4-fluorophenyl)methyl]-N-cyclopropyl-4-(trifluoromethyl)-1H-purin-6-amine?
The InChIKey is SKPIDPUUZPUYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF4N5/c17-12-5-10(18)2-1-9(12)6-26-8-23-13-14(25-11-3-4-11)22-7-24-15(13,26)16(19,20)21/h1-2,5,7-8,11,25H,3-4,6H2,(H,22,24).
What are the key properties of 9-[(2-chloro-4-fluorophenyl)methyl]-N-cyclopropyl-4-(trifluoromethyl)-1H-purin-6-amine?
9-[(2-chloro-4-fluorophenyl)methyl]-N-cyclopropyl-4-(trifluoromethyl)-1H-purin-6-amine has a molecular weight of 387.77 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2-chloro-4-fluorophenyl)methyl]-N-cyclopropyl-4-(trifluoromethyl)-1H-purin-6-amine is sourced from PubChem (CID 68700553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).