2-chloro-N-[1-(3-methylcyclobutyl)ethyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine

C20H21ClF3N5 — CID 90318654

IUPAC2-chloro-N-[1-(3-methylcyclobutyl)ethyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESCC1CC(C(C)Nc2nc(Cl)nc3ncn(Cc4ccc(C(F)(F)F)cc4)c23)C1
InChIInChI=1S/C20H21ClF3N5/c1-11-7-14(8-11)12(2)26-18-16-17(27-19(21)28-18)25-10-29(16)9-13-3-5-15(6-4-13)20(22,23)24/h3-6,10-12,14H,7-9H2,1-2H3,(H,26,27,28)
InChIKeyJQJCUTXGCSVUPF-UHFFFAOYSA-N
MW423.87 g/mol
LogP5.39
Rot. Bonds5

About 2-chloro-N-[1-(3-methylcyclobutyl)ethyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine

2-chloro-N-[1-(3-methylcyclobutyl)ethyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (PubChem CID 90318654) has the molecular formula C20H21ClF3N5 and a molecular weight of 423.87 g/mol. Its IUPAC name is 2-chloro-N-[1-(3-methylcyclobutyl)ethyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.

Molecular Properties

Compound Name2-chloro-N-[1-(3-methylcyclobutyl)ethyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
PubChem CID90318654
Molecular FormulaC20H21ClF3N5
Molecular Weight423.87 g/mol
Exact Mass423.14
IUPAC Name2-chloro-N-[1-(3-methylcyclobutyl)ethyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESCC1CC(C(C)Nc2nc(Cl)nc3ncn(Cc4ccc(C(F)(F)F)cc4)c23)C1
InChIInChI=1S/C20H21ClF3N5/c1-11-7-14(8-11)12(2)26-18-16-17(27-19(21)28-18)25-10-29(16)9-13-3-5-15(6-4-13)20(22,23)24/h3-6,10-12,14H,7-9H2,1-2H3,(H,26,27,28)
InChIKeyJQJCUTXGCSVUPF-UHFFFAOYSA-N
XLogP5.39
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.87
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[(1R)-1-cyclobutylethyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 118558594
2-chloro-7-[(4-chlorophenyl)methyl]-N-(1-cyclopropylethyl)purin-6-amine
CID 154076062
[4-methyl-2-[6-[1-(3-methylcyclobutyl)ethylamino]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-8-yl]phenyl]methanol
CID 118566473
4-[2-[[2-chloro-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]cyclobutyl]butane-1,2-diol
CID 118558714
7-bromo-N-[(1R)-1-cyclobutylethyl]-6-isocyano-3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridin-4-amine
CID 123962738
2-chloro-N-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117084564
methyl 6-(1-cyclobutylethylamino)-8-(methylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylate
CID 90318215
2-chloro-N-cyclopropyl-7-ethylpurin-6-amine
CID 82460237
6-(1-cyclobutylethylamino)-8-(cyclohexen-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90318511
8-(4-chloro-2-pyridinyl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile
CID 118558843
7-benzyl-2-chloro-N-(4-chlorophenyl)purin-6-amine
CID 59322263
6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-hydroxyethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90318015

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-(3-methylcyclobutyl)ethyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The IUPAC name of 2-chloro-N-[1-(3-methylcyclobutyl)ethyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (CID 90318654) is 2-chloro-N-[1-(3-methylcyclobutyl)ethyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.
What is the SMILES notation for 2-chloro-N-[1-(3-methylcyclobutyl)ethyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The canonical SMILES for 2-chloro-N-[1-(3-methylcyclobutyl)ethyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is CC1CC(C(C)Nc2nc(Cl)nc3ncn(Cc4ccc(C(F)(F)F)cc4)c23)C1.
What is the InChIKey of 2-chloro-N-[1-(3-methylcyclobutyl)ethyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The InChIKey is JQJCUTXGCSVUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3N5/c1-11-7-14(8-11)12(2)26-18-16-17(27-19(21)28-18)25-10-29(16)9-13-3-5-15(6-4-13)20(22,23)24/h3-6,10-12,14H,7-9H2,1-2H3,(H,26,27,28).
What are the key properties of 2-chloro-N-[1-(3-methylcyclobutyl)ethyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
2-chloro-N-[1-(3-methylcyclobutyl)ethyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine has a molecular weight of 423.87 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-(3-methylcyclobutyl)ethyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is sourced from PubChem (CID 90318654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).