[4-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]phenyl]methanol

C16H16F3N5O — CID 5271740

IUPAC[4-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]phenyl]methanol
SMILESCN(C)c1nc(C(F)(F)F)nc2c1ncn2Cc1ccc(CO)cc1
InChIInChI=1S/C16H16F3N5O/c1-23(2)13-12-14(22-15(21-13)16(17,18)19)24(9-20-12)7-10-3-5-11(8-25)6-4-10/h3-6,9,25H,7-8H2,1-2H3
InChIKeySXTLMSKAMPKXQZ-UHFFFAOYSA-N
MW351.33 g/mol
LogP2.45
Rot. Bonds4

About [4-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]phenyl]methanol

[4-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]phenyl]methanol (PubChem CID 5271740) has the molecular formula C16H16F3N5O and a molecular weight of 351.33 g/mol. Its IUPAC name is [4-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]phenyl]methanol.

Molecular Properties

Compound Name[4-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]phenyl]methanol
PubChem CID5271740
Molecular FormulaC16H16F3N5O
Molecular Weight351.33 g/mol
Exact Mass351.13
IUPAC Name[4-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]phenyl]methanol
SMILESCN(C)c1nc(C(F)(F)F)nc2c1ncn2Cc1ccc(CO)cc1
InChIInChI=1S/C16H16F3N5O/c1-23(2)13-12-14(22-15(21-13)16(17,18)19)24(9-20-12)7-10-3-5-11(8-25)6-4-10/h3-6,9,25H,7-8H2,1-2H3
InChIKeySXTLMSKAMPKXQZ-UHFFFAOYSA-N
XLogP2.45
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]phenyl]methanol?
The IUPAC name of [4-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]phenyl]methanol (CID 5271740) is [4-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]phenyl]methanol.
What is the SMILES notation for [4-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]phenyl]methanol?
The canonical SMILES for [4-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]phenyl]methanol is CN(C)c1nc(C(F)(F)F)nc2c1ncn2Cc1ccc(CO)cc1.
What is the InChIKey of [4-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]phenyl]methanol?
The InChIKey is SXTLMSKAMPKXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5O/c1-23(2)13-12-14(22-15(21-13)16(17,18)19)24(9-20-12)7-10-3-5-11(8-25)6-4-10/h3-6,9,25H,7-8H2,1-2H3.
What are the key properties of [4-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]phenyl]methanol?
[4-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]phenyl]methanol has a molecular weight of 351.33 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]phenyl]methanol is sourced from PubChem (CID 5271740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).