9-[3-chloro-4-(trifluoromethoxy)phenyl]-8-methyl-N,N-dipropylpurin-2-amine

C19H21ClF3N5O — CID 174347851

IUPAC9-[3-chloro-4-(trifluoromethoxy)phenyl]-8-methyl-N,N-dipropylpurin-2-amine
SMILESCCCN(CCC)c1ncc2nc(C)n(-c3ccc(OC(F)(F)F)c(Cl)c3)c2n1
InChIInChI=1S/C19H21ClF3N5O/c1-4-8-27(9-5-2)18-24-11-15-17(26-18)28(12(3)25-15)13-6-7-16(14(20)10-13)29-19(21,22)23/h6-7,10-11H,4-5,8-9H2,1-3H3
InChIKeyDXJTUFXUOJOPNQ-UHFFFAOYSA-N
MW427.86 g/mol
LogP5.30
Rot. Bonds7

About 9-[3-chloro-4-(trifluoromethoxy)phenyl]-8-methyl-N,N-dipropylpurin-2-amine

9-[3-chloro-4-(trifluoromethoxy)phenyl]-8-methyl-N,N-dipropylpurin-2-amine (PubChem CID 174347851) has the molecular formula C19H21ClF3N5O and a molecular weight of 427.86 g/mol. Its IUPAC name is 9-[3-chloro-4-(trifluoromethoxy)phenyl]-8-methyl-N,N-dipropylpurin-2-amine.

Molecular Properties

Compound Name9-[3-chloro-4-(trifluoromethoxy)phenyl]-8-methyl-N,N-dipropylpurin-2-amine
PubChem CID174347851
Molecular FormulaC19H21ClF3N5O
Molecular Weight427.86 g/mol
Exact Mass427.14
IUPAC Name9-[3-chloro-4-(trifluoromethoxy)phenyl]-8-methyl-N,N-dipropylpurin-2-amine
SMILESCCCN(CCC)c1ncc2nc(C)n(-c3ccc(OC(F)(F)F)c(Cl)c3)c2n1
InChIInChI=1S/C19H21ClF3N5O/c1-4-8-27(9-5-2)18-24-11-15-17(26-18)28(12(3)25-15)13-6-7-16(14(20)10-13)29-19(21,22)23/h6-7,10-11H,4-5,8-9H2,1-3H3
InChIKeyDXJTUFXUOJOPNQ-UHFFFAOYSA-N
XLogP5.30
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.86
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-chloro-4-(trifluoromethoxy)phenyl]-2-methyl-5-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 153345637
N-[3-[3-chloro-4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-methylbutanamide
CID 130361608
3-[3-chloro-4-(trifluoromethoxy)phenyl]-2-ethynyl-5-(4-methylpiperazin-1-yl)imidazo[4,5-b]pyridine
CID 171806459
2-[3-chloro-N-ethyl-4-(trifluoromethoxy)anilino]pyrido[3,2-d]pyrimidine-8-carboxamide
CID 151412051
1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidine
CID 123919378
[1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-fluoroimidazol-4-yl]methanol
CID 23001322
4-chloro-2-methyl-5-(trifluoromethoxy)pyridine
CID 70832767
1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-ethynyl-6-(4-methylpiperazin-1-yl)benzimidazole
CID 171806361
6-[3,5-bis(trifluoromethyl)phenyl]-1-(3-chloro-4-methoxyphenyl)-2-methylbenzimidazole;ethane
CID 171806446
1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-ethynylbenzimidazole-5-carboxylic acid
CID 171806382
4-ethynyl-2,5-dimethyl-1-[3-methyl-4-(trifluoromethoxy)phenyl]imidazole
CID 141320557
2-chloro-4-[2-[2,5-dimethyl-1-[3-methyl-4-(trifluoromethoxy)phenyl]imidazol-4-yl]ethynyl]pyridine
CID 11509685

Frequently Asked Questions

What is the IUPAC name of 9-[3-chloro-4-(trifluoromethoxy)phenyl]-8-methyl-N,N-dipropylpurin-2-amine?
The IUPAC name of 9-[3-chloro-4-(trifluoromethoxy)phenyl]-8-methyl-N,N-dipropylpurin-2-amine (CID 174347851) is 9-[3-chloro-4-(trifluoromethoxy)phenyl]-8-methyl-N,N-dipropylpurin-2-amine.
What is the SMILES notation for 9-[3-chloro-4-(trifluoromethoxy)phenyl]-8-methyl-N,N-dipropylpurin-2-amine?
The canonical SMILES for 9-[3-chloro-4-(trifluoromethoxy)phenyl]-8-methyl-N,N-dipropylpurin-2-amine is CCCN(CCC)c1ncc2nc(C)n(-c3ccc(OC(F)(F)F)c(Cl)c3)c2n1.
What is the InChIKey of 9-[3-chloro-4-(trifluoromethoxy)phenyl]-8-methyl-N,N-dipropylpurin-2-amine?
The InChIKey is DXJTUFXUOJOPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF3N5O/c1-4-8-27(9-5-2)18-24-11-15-17(26-18)28(12(3)25-15)13-6-7-16(14(20)10-13)29-19(21,22)23/h6-7,10-11H,4-5,8-9H2,1-3H3.
What are the key properties of 9-[3-chloro-4-(trifluoromethoxy)phenyl]-8-methyl-N,N-dipropylpurin-2-amine?
9-[3-chloro-4-(trifluoromethoxy)phenyl]-8-methyl-N,N-dipropylpurin-2-amine has a molecular weight of 427.86 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-chloro-4-(trifluoromethoxy)phenyl]-8-methyl-N,N-dipropylpurin-2-amine is sourced from PubChem (CID 174347851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).