8-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-N-(1-methylcyclobutyl)-7H-purine-2,8-diamine

C17H16F4N6 — CID 140821821

IUPAC8-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-N-(1-methylcyclobutyl)-7H-purine-2,8-diamine
SMILESCC1(Nc2ncc3[nH]c(Nc4cc(C(F)(F)F)ccc4F)nc3n2)CCC1
InChIInChI=1S/C17H16F4N6/c1-16(5-2-6-16)27-14-22-8-12-13(25-14)26-15(24-12)23-11-7-9(17(19,20)21)3-4-10(11)18/h3-4,7-8H,2,5-6H2,1H3,(H3,22,23,24,25,26,27)
InChIKeySNMCKADNXGMPOO-UHFFFAOYSA-N
MW380.35 g/mol
LogP4.61
Rot. Bonds4

About 8-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-N-(1-methylcyclobutyl)-7H-purine-2,8-diamine

8-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-N-(1-methylcyclobutyl)-7H-purine-2,8-diamine (PubChem CID 140821821) has the molecular formula C17H16F4N6 and a molecular weight of 380.35 g/mol. Its IUPAC name is 8-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-N-(1-methylcyclobutyl)-7H-purine-2,8-diamine.

Molecular Properties

Compound Name8-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-N-(1-methylcyclobutyl)-7H-purine-2,8-diamine
PubChem CID140821821
Molecular FormulaC17H16F4N6
Molecular Weight380.35 g/mol
Exact Mass380.14
IUPAC Name8-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-N-(1-methylcyclobutyl)-7H-purine-2,8-diamine
SMILESCC1(Nc2ncc3[nH]c(Nc4cc(C(F)(F)F)ccc4F)nc3n2)CCC1
InChIInChI=1S/C17H16F4N6/c1-16(5-2-6-16)27-14-22-8-12-13(25-14)26-15(24-12)23-11-7-9(17(19,20)21)3-4-10(11)18/h3-4,7-8H,2,5-6H2,1H3,(H3,22,23,24,25,26,27)
InChIKeySNMCKADNXGMPOO-UHFFFAOYSA-N
XLogP4.61
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.35
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-N-(1-methylcyclobutyl)-7H-purine-2,8-diamine?
The IUPAC name of 8-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-N-(1-methylcyclobutyl)-7H-purine-2,8-diamine (CID 140821821) is 8-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-N-(1-methylcyclobutyl)-7H-purine-2,8-diamine.
What is the SMILES notation for 8-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-N-(1-methylcyclobutyl)-7H-purine-2,8-diamine?
The canonical SMILES for 8-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-N-(1-methylcyclobutyl)-7H-purine-2,8-diamine is CC1(Nc2ncc3[nH]c(Nc4cc(C(F)(F)F)ccc4F)nc3n2)CCC1.
What is the InChIKey of 8-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-N-(1-methylcyclobutyl)-7H-purine-2,8-diamine?
The InChIKey is SNMCKADNXGMPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F4N6/c1-16(5-2-6-16)27-14-22-8-12-13(25-14)26-15(24-12)23-11-7-9(17(19,20)21)3-4-10(11)18/h3-4,7-8H,2,5-6H2,1H3,(H3,22,23,24,25,26,27).
What are the key properties of 8-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-N-(1-methylcyclobutyl)-7H-purine-2,8-diamine?
8-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-N-(1-methylcyclobutyl)-7H-purine-2,8-diamine has a molecular weight of 380.35 g/mol, XLogP of 4.61, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-N-(1-methylcyclobutyl)-7H-purine-2,8-diamine is sourced from PubChem (CID 140821821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).