6-[6-[2-(1-tert-butylpiperidin-4-yl)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-9-methylpurine-2-carbonitrile

C24H28F3N7O — CID 126962092

IUPAC6-[6-[2-(1-tert-butylpiperidin-4-yl)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-9-methylpurine-2-carbonitrile
SMILESCn1cnc2c(-c3cnc(OCCC4CCN(C(C)(C)C)CC4)c(C(F)(F)F)c3)nc(C#N)nc21
InChIInChI=1S/C24H28F3N7O/c1-23(2,3)34-8-5-15(6-9-34)7-10-35-22-17(24(25,26)27)11-16(13-29-22)19-20-21(33(4)14-30-20)32-18(12-28)31-19/h11,13-15H,5-10H2,1-4H3
InChIKeyFUKBUAFFVNMXEF-UHFFFAOYSA-N
MW487.53 g/mol
LogP4.60
Rot. Bonds5

About 6-[6-[2-(1-tert-butylpiperidin-4-yl)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-9-methylpurine-2-carbonitrile

6-[6-[2-(1-tert-butylpiperidin-4-yl)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-9-methylpurine-2-carbonitrile (PubChem CID 126962092) has the molecular formula C24H28F3N7O and a molecular weight of 487.53 g/mol. Its IUPAC name is 6-[6-[2-(1-tert-butylpiperidin-4-yl)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-9-methylpurine-2-carbonitrile.

Molecular Properties

Compound Name6-[6-[2-(1-tert-butylpiperidin-4-yl)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-9-methylpurine-2-carbonitrile
PubChem CID126962092
Molecular FormulaC24H28F3N7O
Molecular Weight487.53 g/mol
Exact Mass487.23
IUPAC Name6-[6-[2-(1-tert-butylpiperidin-4-yl)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-9-methylpurine-2-carbonitrile
SMILESCn1cnc2c(-c3cnc(OCCC4CCN(C(C)(C)C)CC4)c(C(F)(F)F)c3)nc(C#N)nc21
InChIInChI=1S/C24H28F3N7O/c1-23(2,3)34-8-5-15(6-9-34)7-10-35-22-17(24(25,26)27)11-16(13-29-22)19-20-21(33(4)14-30-20)32-18(12-28)31-19/h11,13-15H,5-10H2,1-4H3
InChIKeyFUKBUAFFVNMXEF-UHFFFAOYSA-N
XLogP4.60
TPSA92.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[2-(1-tert-butylpiperidin-4-yl)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-9-methylpurine-2-carbonitrile?
The IUPAC name of 6-[6-[2-(1-tert-butylpiperidin-4-yl)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-9-methylpurine-2-carbonitrile (CID 126962092) is 6-[6-[2-(1-tert-butylpiperidin-4-yl)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-9-methylpurine-2-carbonitrile.
What is the SMILES notation for 6-[6-[2-(1-tert-butylpiperidin-4-yl)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-9-methylpurine-2-carbonitrile?
The canonical SMILES for 6-[6-[2-(1-tert-butylpiperidin-4-yl)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-9-methylpurine-2-carbonitrile is Cn1cnc2c(-c3cnc(OCCC4CCN(C(C)(C)C)CC4)c(C(F)(F)F)c3)nc(C#N)nc21.
What is the InChIKey of 6-[6-[2-(1-tert-butylpiperidin-4-yl)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-9-methylpurine-2-carbonitrile?
The InChIKey is FUKBUAFFVNMXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N7O/c1-23(2,3)34-8-5-15(6-9-34)7-10-35-22-17(24(25,26)27)11-16(13-29-22)19-20-21(33(4)14-30-20)32-18(12-28)31-19/h11,13-15H,5-10H2,1-4H3.
What are the key properties of 6-[6-[2-(1-tert-butylpiperidin-4-yl)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-9-methylpurine-2-carbonitrile?
6-[6-[2-(1-tert-butylpiperidin-4-yl)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-9-methylpurine-2-carbonitrile has a molecular weight of 487.53 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[2-(1-tert-butylpiperidin-4-yl)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-9-methylpurine-2-carbonitrile is sourced from PubChem (CID 126962092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).