2-chloro-N-methyl-9-[[3-(trifluoromethyl)cyclohexyl]methyl]purin-6-amine

C14H17ClF3N5 — CID 167930898

IUPAC2-chloro-N-methyl-9-[[3-(trifluoromethyl)cyclohexyl]methyl]purin-6-amine
SMILESCNc1nc(Cl)nc2c1ncn2CC1CCCC(C(F)(F)F)C1
InChIInChI=1S/C14H17ClF3N5/c1-19-11-10-12(22-13(15)21-11)23(7-20-10)6-8-3-2-4-9(5-8)14(16,17)18/h7-9H,2-6H2,1H3,(H,19,21,22)
InChIKeyPWRDTTISIJMWBU-UHFFFAOYSA-N
MW347.77 g/mol
LogP3.89
Rot. Bonds3

About 2-chloro-N-methyl-9-[[3-(trifluoromethyl)cyclohexyl]methyl]purin-6-amine

2-chloro-N-methyl-9-[[3-(trifluoromethyl)cyclohexyl]methyl]purin-6-amine (PubChem CID 167930898) has the molecular formula C14H17ClF3N5 and a molecular weight of 347.77 g/mol. Its IUPAC name is 2-chloro-N-methyl-9-[[3-(trifluoromethyl)cyclohexyl]methyl]purin-6-amine.

Molecular Properties

Compound Name2-chloro-N-methyl-9-[[3-(trifluoromethyl)cyclohexyl]methyl]purin-6-amine
PubChem CID167930898
Molecular FormulaC14H17ClF3N5
Molecular Weight347.77 g/mol
Exact Mass347.11
IUPAC Name2-chloro-N-methyl-9-[[3-(trifluoromethyl)cyclohexyl]methyl]purin-6-amine
SMILESCNc1nc(Cl)nc2c1ncn2CC1CCCC(C(F)(F)F)C1
InChIInChI=1S/C14H17ClF3N5/c1-19-11-10-12(22-13(15)21-11)23(7-20-10)6-8-3-2-4-9(5-8)14(16,17)18/h7-9H,2-6H2,1H3,(H,19,21,22)
InChIKeyPWRDTTISIJMWBU-UHFFFAOYSA-N
XLogP3.89
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.77
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-Cyclohexyl-9-methyl-9H-purin-6-amine
CID 15693939
9-Cyclohexyl-9H-purin-6-amine
CID 95121
Cyclohexyl-(9-ethyl-9H-purin-6-yl)-amine
CID 15693949
N-0861 racemate
CID 9837708
N 0861
CID 126615
6-(cyclohexylamino)-9-propyl-9H-purine-2-carbonitrile
CID 24776926
9-(cyclohexylmethyl)-6-(hexylamino)-9H-purine-2-carbonitrile
CID 24778051
2-chloranyl-9-(cyclohexylmethyl)-~{N}-methyl-purin-6-amine
CID 167889300
2-chloro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)-7H-purine
CID 16414518
N-((1R,2S,4S)-bicyclo[2.2.1]heptan-2-yl)-9-methyl-9H-purin-6-amine
CID 6918211
9-(Adamantan-1-yl)adenine
CID 44305404
2-Tert-butyl-9-(cyclohexylmethyl)-6-(3,3-difluoropyrrolidin-1-yl)purine
CID 86764804

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-methyl-9-[[3-(trifluoromethyl)cyclohexyl]methyl]purin-6-amine?
The IUPAC name of 2-chloro-N-methyl-9-[[3-(trifluoromethyl)cyclohexyl]methyl]purin-6-amine (CID 167930898) is 2-chloro-N-methyl-9-[[3-(trifluoromethyl)cyclohexyl]methyl]purin-6-amine.
What is the SMILES notation for 2-chloro-N-methyl-9-[[3-(trifluoromethyl)cyclohexyl]methyl]purin-6-amine?
The canonical SMILES for 2-chloro-N-methyl-9-[[3-(trifluoromethyl)cyclohexyl]methyl]purin-6-amine is CNc1nc(Cl)nc2c1ncn2CC1CCCC(C(F)(F)F)C1.
What is the InChIKey of 2-chloro-N-methyl-9-[[3-(trifluoromethyl)cyclohexyl]methyl]purin-6-amine?
The InChIKey is PWRDTTISIJMWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClF3N5/c1-19-11-10-12(22-13(15)21-11)23(7-20-10)6-8-3-2-4-9(5-8)14(16,17)18/h7-9H,2-6H2,1H3,(H,19,21,22).
What are the key properties of 2-chloro-N-methyl-9-[[3-(trifluoromethyl)cyclohexyl]methyl]purin-6-amine?
2-chloro-N-methyl-9-[[3-(trifluoromethyl)cyclohexyl]methyl]purin-6-amine has a molecular weight of 347.77 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-methyl-9-[[3-(trifluoromethyl)cyclohexyl]methyl]purin-6-amine is sourced from PubChem (CID 167930898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).