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

C22H24F3N7O — CID 71761629

IUPAC6-[6-[2-(1-ethylpiperidin-4-yl)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-9-methylpurine-2-carbonitrile
SMILESCCN1CCC(CCOc2ncc(-c3nc(C#N)nc4c3ncn4C)cc2C(F)(F)F)CC1
InChIInChI=1S/C22H24F3N7O/c1-3-32-7-4-14(5-8-32)6-9-33-21-16(22(23,24)25)10-15(12-27-21)18-19-20(31(2)13-28-19)30-17(11-26)29-18/h10,12-14H,3-9H2,1-2H3
InChIKeyUWGVBSMSXWOLHP-UHFFFAOYSA-N
MW459.48 g/mol
LogP3.82
Rot. Bonds6

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

6-[6-[2-(1-ethylpiperidin-4-yl)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-9-methylpurine-2-carbonitrile (PubChem CID 71761629) has the molecular formula C22H24F3N7O and a molecular weight of 459.48 g/mol. Its IUPAC name is 6-[6-[2-(1-ethylpiperidin-4-yl)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-9-methylpurine-2-carbonitrile.

Molecular Properties

Compound Name6-[6-[2-(1-ethylpiperidin-4-yl)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-9-methylpurine-2-carbonitrile
PubChem CID71761629
Molecular FormulaC22H24F3N7O
Molecular Weight459.48 g/mol
Exact Mass459.20
IUPAC Name6-[6-[2-(1-ethylpiperidin-4-yl)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-9-methylpurine-2-carbonitrile
SMILESCCN1CCC(CCOc2ncc(-c3nc(C#N)nc4c3ncn4C)cc2C(F)(F)F)CC1
InChIInChI=1S/C22H24F3N7O/c1-3-32-7-4-14(5-8-32)6-9-33-21-16(22(23,24)25)10-15(12-27-21)18-19-20(31(2)13-28-19)30-17(11-26)29-18/h10,12-14H,3-9H2,1-2H3
InChIKeyUWGVBSMSXWOLHP-UHFFFAOYSA-N
XLogP3.82
TPSA92.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 53.82
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-ethylpiperidin-4-yl)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-9-methylpurine-2-carbonitrile?
The IUPAC name of 6-[6-[2-(1-ethylpiperidin-4-yl)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-9-methylpurine-2-carbonitrile (CID 71761629) is 6-[6-[2-(1-ethylpiperidin-4-yl)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-9-methylpurine-2-carbonitrile.
What is the SMILES notation for 6-[6-[2-(1-ethylpiperidin-4-yl)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-9-methylpurine-2-carbonitrile?
The canonical SMILES for 6-[6-[2-(1-ethylpiperidin-4-yl)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-9-methylpurine-2-carbonitrile is CCN1CCC(CCOc2ncc(-c3nc(C#N)nc4c3ncn4C)cc2C(F)(F)F)CC1.
What is the InChIKey of 6-[6-[2-(1-ethylpiperidin-4-yl)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-9-methylpurine-2-carbonitrile?
The InChIKey is UWGVBSMSXWOLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N7O/c1-3-32-7-4-14(5-8-32)6-9-33-21-16(22(23,24)25)10-15(12-27-21)18-19-20(31(2)13-28-19)30-17(11-26)29-18/h10,12-14H,3-9H2,1-2H3.
What are the key properties of 6-[6-[2-(1-ethylpiperidin-4-yl)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-9-methylpurine-2-carbonitrile?
6-[6-[2-(1-ethylpiperidin-4-yl)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-9-methylpurine-2-carbonitrile has a molecular weight of 459.48 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[2-(1-ethylpiperidin-4-yl)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-9-methylpurine-2-carbonitrile is sourced from PubChem (CID 71761629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).