9-methyl-N-propyl-N-(1H-pyrazol-5-ylmethyl)-6-(trifluoromethyl)purin-2-amine

C14H16F3N7 — CID 167973048

IUPAC9-methyl-N-propyl-N-(1H-pyrazol-5-ylmethyl)-6-(trifluoromethyl)purin-2-amine
SMILESCCCN(Cc1ccn[nH]1)c1nc(C(F)(F)F)c2ncn(C)c2n1
InChIInChI=1S/C14H16F3N7/c1-3-6-24(7-9-4-5-19-22-9)13-20-11(14(15,16)17)10-12(21-13)23(2)8-18-10/h4-5,8H,3,6-7H2,1-2H3,(H,19,22)
InChIKeyYXNVXTAIRLSLIB-UHFFFAOYSA-N
MW339.33 g/mol
LogP2.52
Rot. Bonds5

About 9-methyl-N-propyl-N-(1H-pyrazol-5-ylmethyl)-6-(trifluoromethyl)purin-2-amine

9-methyl-N-propyl-N-(1H-pyrazol-5-ylmethyl)-6-(trifluoromethyl)purin-2-amine (PubChem CID 167973048) has the molecular formula C14H16F3N7 and a molecular weight of 339.33 g/mol. Its IUPAC name is 9-methyl-N-propyl-N-(1H-pyrazol-5-ylmethyl)-6-(trifluoromethyl)purin-2-amine.

Molecular Properties

Compound Name9-methyl-N-propyl-N-(1H-pyrazol-5-ylmethyl)-6-(trifluoromethyl)purin-2-amine
PubChem CID167973048
Molecular FormulaC14H16F3N7
Molecular Weight339.33 g/mol
Exact Mass339.14
IUPAC Name9-methyl-N-propyl-N-(1H-pyrazol-5-ylmethyl)-6-(trifluoromethyl)purin-2-amine
SMILESCCCN(Cc1ccn[nH]1)c1nc(C(F)(F)F)c2ncn(C)c2n1
InChIInChI=1S/C14H16F3N7/c1-3-6-24(7-9-4-5-19-22-9)13-20-11(14(15,16)17)10-12(21-13)23(2)8-18-10/h4-5,8H,3,6-7H2,1-2H3,(H,19,22)
InChIKeyYXNVXTAIRLSLIB-UHFFFAOYSA-N
XLogP2.52
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-N-propyl-N-(1H-pyrazol-5-ylmethyl)-6-(trifluoromethyl)purin-2-amine?
The IUPAC name of 9-methyl-N-propyl-N-(1H-pyrazol-5-ylmethyl)-6-(trifluoromethyl)purin-2-amine (CID 167973048) is 9-methyl-N-propyl-N-(1H-pyrazol-5-ylmethyl)-6-(trifluoromethyl)purin-2-amine.
What is the SMILES notation for 9-methyl-N-propyl-N-(1H-pyrazol-5-ylmethyl)-6-(trifluoromethyl)purin-2-amine?
The canonical SMILES for 9-methyl-N-propyl-N-(1H-pyrazol-5-ylmethyl)-6-(trifluoromethyl)purin-2-amine is CCCN(Cc1ccn[nH]1)c1nc(C(F)(F)F)c2ncn(C)c2n1.
What is the InChIKey of 9-methyl-N-propyl-N-(1H-pyrazol-5-ylmethyl)-6-(trifluoromethyl)purin-2-amine?
The InChIKey is YXNVXTAIRLSLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N7/c1-3-6-24(7-9-4-5-19-22-9)13-20-11(14(15,16)17)10-12(21-13)23(2)8-18-10/h4-5,8H,3,6-7H2,1-2H3,(H,19,22).
What are the key properties of 9-methyl-N-propyl-N-(1H-pyrazol-5-ylmethyl)-6-(trifluoromethyl)purin-2-amine?
9-methyl-N-propyl-N-(1H-pyrazol-5-ylmethyl)-6-(trifluoromethyl)purin-2-amine has a molecular weight of 339.33 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-N-propyl-N-(1H-pyrazol-5-ylmethyl)-6-(trifluoromethyl)purin-2-amine is sourced from PubChem (CID 167973048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).