[4-[6-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-7H-purin-8-yl]phenyl]methanol

C21H18F3N5O — CID 171513381

IUPAC[4-[6-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-7H-purin-8-yl]phenyl]methanol
SMILESCN(Cc1cccc(C(F)(F)F)c1)c1ncnc2nc(-c3ccc(CO)cc3)[nH]c12
InChIInChI=1S/C21H18F3N5O/c1-29(10-14-3-2-4-16(9-14)21(22,23)24)20-17-19(25-12-26-20)28-18(27-17)15-7-5-13(11-30)6-8-15/h2-9,12,30H,10-11H2,1H3,(H,25,26,27,28)
InChIKeyYWCCJENDSHIVGE-UHFFFAOYSA-N
MW413.40 g/mol
LogP4.17
Rot. Bonds5

About [4-[6-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-7H-purin-8-yl]phenyl]methanol

[4-[6-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-7H-purin-8-yl]phenyl]methanol (PubChem CID 171513381) has the molecular formula C21H18F3N5O and a molecular weight of 413.40 g/mol. Its IUPAC name is [4-[6-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-7H-purin-8-yl]phenyl]methanol.

Molecular Properties

Compound Name[4-[6-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-7H-purin-8-yl]phenyl]methanol
PubChem CID171513381
Molecular FormulaC21H18F3N5O
Molecular Weight413.40 g/mol
Exact Mass413.15
IUPAC Name[4-[6-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-7H-purin-8-yl]phenyl]methanol
SMILESCN(Cc1cccc(C(F)(F)F)c1)c1ncnc2nc(-c3ccc(CO)cc3)[nH]c12
InChIInChI=1S/C21H18F3N5O/c1-29(10-14-3-2-4-16(9-14)21(22,23)24)20-17-19(25-12-26-20)28-18(27-17)15-7-5-13(11-30)6-8-15/h2-9,12,30H,10-11H2,1H3,(H,25,26,27,28)
InChIKeyYWCCJENDSHIVGE-UHFFFAOYSA-N
XLogP4.17
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[6-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-7H-purin-8-yl]phenyl]methanol?
The IUPAC name of [4-[6-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-7H-purin-8-yl]phenyl]methanol (CID 171513381) is [4-[6-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-7H-purin-8-yl]phenyl]methanol.
What is the SMILES notation for [4-[6-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-7H-purin-8-yl]phenyl]methanol?
The canonical SMILES for [4-[6-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-7H-purin-8-yl]phenyl]methanol is CN(Cc1cccc(C(F)(F)F)c1)c1ncnc2nc(-c3ccc(CO)cc3)[nH]c12.
What is the InChIKey of [4-[6-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-7H-purin-8-yl]phenyl]methanol?
The InChIKey is YWCCJENDSHIVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O/c1-29(10-14-3-2-4-16(9-14)21(22,23)24)20-17-19(25-12-26-20)28-18(27-17)15-7-5-13(11-30)6-8-15/h2-9,12,30H,10-11H2,1H3,(H,25,26,27,28).
What are the key properties of [4-[6-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-7H-purin-8-yl]phenyl]methanol?
[4-[6-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-7H-purin-8-yl]phenyl]methanol has a molecular weight of 413.40 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-7H-purin-8-yl]phenyl]methanol is sourced from PubChem (CID 171513381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).