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

C17H18ClF3N6 — CID 5271767

IUPAC9-[[4-chloro-2-(dimethylamino)phenyl]methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine
SMILESCN(C)c1cc(Cl)ccc1Cn1cnc2c(N(C)C)nc(C(F)(F)F)nc21
InChIInChI=1S/C17H18ClF3N6/c1-25(2)12-7-11(18)6-5-10(12)8-27-9-22-13-14(26(3)4)23-16(17(19,20)21)24-15(13)27/h5-7,9H,8H2,1-4H3
InChIKeyASKRCRCRCRCOLM-UHFFFAOYSA-N
MW398.82 g/mol
LogP3.68
Rot. Bonds4

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

9-[[4-chloro-2-(dimethylamino)phenyl]methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine (PubChem CID 5271767) has the molecular formula C17H18ClF3N6 and a molecular weight of 398.82 g/mol. Its IUPAC name is 9-[[4-chloro-2-(dimethylamino)phenyl]methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine.

Molecular Properties

Compound Name9-[[4-chloro-2-(dimethylamino)phenyl]methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine
PubChem CID5271767
Molecular FormulaC17H18ClF3N6
Molecular Weight398.82 g/mol
Exact Mass398.12
IUPAC Name9-[[4-chloro-2-(dimethylamino)phenyl]methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine
SMILESCN(C)c1cc(Cl)ccc1Cn1cnc2c(N(C)C)nc(C(F)(F)F)nc21
InChIInChI=1S/C17H18ClF3N6/c1-25(2)12-7-11(18)6-5-10(12)8-27-9-22-13-14(26(3)4)23-16(17(19,20)21)24-15(13)27/h5-7,9H,8H2,1-4H3
InChIKeyASKRCRCRCRCOLM-UHFFFAOYSA-N
XLogP3.68
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.82
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-[[4-chloro-2-(dimethylamino)phenyl]methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine?
The IUPAC name of 9-[[4-chloro-2-(dimethylamino)phenyl]methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine (CID 5271767) is 9-[[4-chloro-2-(dimethylamino)phenyl]methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine.
What is the SMILES notation for 9-[[4-chloro-2-(dimethylamino)phenyl]methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine?
The canonical SMILES for 9-[[4-chloro-2-(dimethylamino)phenyl]methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine is CN(C)c1cc(Cl)ccc1Cn1cnc2c(N(C)C)nc(C(F)(F)F)nc21.
What is the InChIKey of 9-[[4-chloro-2-(dimethylamino)phenyl]methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine?
The InChIKey is ASKRCRCRCRCOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF3N6/c1-25(2)12-7-11(18)6-5-10(12)8-27-9-22-13-14(26(3)4)23-16(17(19,20)21)24-15(13)27/h5-7,9H,8H2,1-4H3.
What are the key properties of 9-[[4-chloro-2-(dimethylamino)phenyl]methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine?
9-[[4-chloro-2-(dimethylamino)phenyl]methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine has a molecular weight of 398.82 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-chloro-2-(dimethylamino)phenyl]methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine is sourced from PubChem (CID 5271767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).