2-chloro-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-7H-purin-6-amine

C10H7ClF3N7 — CID 167987617

IUPAC2-chloro-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-7H-purin-6-amine
SMILESFC(F)(F)c1cc(CNc2nc(Cl)nc3nc[nH]c23)[nH]n1
InChIInChI=1S/C10H7ClF3N7/c11-9-18-7(6-8(19-9)17-3-16-6)15-2-4-1-5(21-20-4)10(12,13)14/h1,3H,2H2,(H,20,21)(H2,15,16,17,18,19)
InChIKeyKZJFHZGTHBUOOT-UHFFFAOYSA-N
MW317.66 g/mol
LogP2.36
Rot. Bonds3

About 2-chloro-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-7H-purin-6-amine

2-chloro-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-7H-purin-6-amine (PubChem CID 167987617) has the molecular formula C10H7ClF3N7 and a molecular weight of 317.66 g/mol. Its IUPAC name is 2-chloro-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-7H-purin-6-amine.

Molecular Properties

Compound Name2-chloro-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-7H-purin-6-amine
PubChem CID167987617
Molecular FormulaC10H7ClF3N7
Molecular Weight317.66 g/mol
Exact Mass317.04
IUPAC Name2-chloro-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-7H-purin-6-amine
SMILESFC(F)(F)c1cc(CNc2nc(Cl)nc3nc[nH]c23)[nH]n1
InChIInChI=1S/C10H7ClF3N7/c11-9-18-7(6-8(19-9)17-3-16-6)15-2-4-1-5(21-20-4)10(12,13)14/h1,3H,2H2,(H,20,21)(H2,15,16,17,18,19)
InChIKeyKZJFHZGTHBUOOT-UHFFFAOYSA-N
XLogP2.36
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.66
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[[3-(trifluoromethyl)-1,2-oxazol-4-yl]methyl]-7H-purin-6-amine
CID 167945718
2-chloro-N-(1,3-oxazol-2-ylmethyl)-7H-purin-6-amine
CID 167800154
2-chloro-N-(thiophen-3-ylmethyl)-7H-purin-6-amine
CID 104697682
2-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-7H-purin-6-amine
CID 113442692
2-chloro-N-propyl-7H-purin-6-amine
CID 22149709
2-chloro-N-[(4,5-dimethyl-1H-imidazol-2-yl)methyl]-7H-purin-6-amine;2,2,2-trifluoroacetic acid
CID 167815073
2-chloro-N-[[3-(difluoromethyl)-1,2-oxazol-5-yl]methyl]-7H-purin-6-amine
CID 167886145
2-chloro-N-[4-(trifluoromethyl)phenyl]-7H-purin-6-amine
CID 104787085
2-chloro-N-[[6-(3-fluorophenyl)-3-pyridinyl]methyl]-7H-purin-6-amine
CID 20609840
2-chloro-N-(1,3-oxazol-5-ylmethyl)-7H-purin-6-amine
CID 167981410
2-chloro-N-[(4,5-dimethyl-1H-imidazol-2-yl)methyl]-7H-purin-6-amine
CID 167815074
2-chloro-N-(2-ethoxyethyl)-7H-purin-6-amine
CID 104697509

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-7H-purin-6-amine?
The IUPAC name of 2-chloro-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-7H-purin-6-amine (CID 167987617) is 2-chloro-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-7H-purin-6-amine.
What is the SMILES notation for 2-chloro-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-7H-purin-6-amine?
The canonical SMILES for 2-chloro-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-7H-purin-6-amine is FC(F)(F)c1cc(CNc2nc(Cl)nc3nc[nH]c23)[nH]n1.
What is the InChIKey of 2-chloro-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-7H-purin-6-amine?
The InChIKey is KZJFHZGTHBUOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF3N7/c11-9-18-7(6-8(19-9)17-3-16-6)15-2-4-1-5(21-20-4)10(12,13)14/h1,3H,2H2,(H,20,21)(H2,15,16,17,18,19).
What are the key properties of 2-chloro-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-7H-purin-6-amine?
2-chloro-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-7H-purin-6-amine has a molecular weight of 317.66 g/mol, XLogP of 2.36, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-7H-purin-6-amine is sourced from PubChem (CID 167987617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).