2-chloro-N-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine

C16H15ClF3N5 — CID 117084564

IUPAC2-chloro-N-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESCCCNc1nc(Cl)nc2c1ncn2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H15ClF3N5/c1-2-7-21-13-12-14(24-15(17)23-13)25(9-22-12)8-10-3-5-11(6-4-10)16(18,19)20/h3-6,9H,2,7-8H2,1H3,(H,21,23,24)
InChIKeyIFQKVAKWWWTRKV-UHFFFAOYSA-N
MW369.78 g/mol
LogP4.37
Rot. Bonds5

About 2-chloro-N-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine

2-chloro-N-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (PubChem CID 117084564) has the molecular formula C16H15ClF3N5 and a molecular weight of 369.78 g/mol. Its IUPAC name is 2-chloro-N-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.

Molecular Properties

Compound Name2-chloro-N-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
PubChem CID117084564
Molecular FormulaC16H15ClF3N5
Molecular Weight369.78 g/mol
Exact Mass369.10
IUPAC Name2-chloro-N-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESCCCNc1nc(Cl)nc2c1ncn2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H15ClF3N5/c1-2-7-21-13-12-14(24-15(17)23-13)25(9-22-12)8-10-3-5-11(6-4-10)16(18,19)20/h3-6,9H,2,7-8H2,1H3,(H,21,23,24)
InChIKeyIFQKVAKWWWTRKV-UHFFFAOYSA-N
XLogP4.37
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.78
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117088689
2-N-(1-methylbenzimidazol-2-yl)-6-N-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117079043
N-benzyl-2-chloro-9-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 24777799
2-[[2-anilino-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol
CID 117082595
N-[2-phenyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 117080140
6-N-(2-phenoxyethyl)-2-N-phenyl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117086459
1-[2-[2-chloro-6-(propylamino)purin-9-yl]ethyl]pyrrolidin-2-one
CID 117082328
N-(2-amino-4-fluorophenyl)-4-[[6-(butylamino)-2-chloropurin-9-yl]methyl]benzamide
CID 163215946
1-[3-[6-[2-(4-hydroxyphenyl)ethylamino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone
CID 117086225
4-[2-[[2-(3-aminophenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol
CID 117083893
2-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol
CID 117081150
N-benzyl-2-chloro-9-[(4-methoxyphenyl)methyl]purin-6-amine
CID 24777798

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The IUPAC name of 2-chloro-N-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (CID 117084564) is 2-chloro-N-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.
What is the SMILES notation for 2-chloro-N-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The canonical SMILES for 2-chloro-N-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is CCCNc1nc(Cl)nc2c1ncn2Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-chloro-N-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The InChIKey is IFQKVAKWWWTRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3N5/c1-2-7-21-13-12-14(24-15(17)23-13)25(9-22-12)8-10-3-5-11(6-4-10)16(18,19)20/h3-6,9H,2,7-8H2,1H3,(H,21,23,24).
What are the key properties of 2-chloro-N-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
2-chloro-N-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine has a molecular weight of 369.78 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is sourced from PubChem (CID 117084564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).