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

C26H30F3N7O2 — CID 118054246

IUPAC6-[6-[2-(1-ethylpiperidin-4-yl)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-9-(oxolan-3-ylmethyl)purine-2-carbonitrile
SMILESCCN1CCC(CCOc2ncc(-c3nc(C#N)nc4c3ncn4CC3CCOC3)cc2C(F)(F)F)CC1
InChIInChI=1S/C26H30F3N7O2/c1-2-35-7-3-17(4-8-35)6-10-38-25-20(26(27,28)29)11-19(13-31-25)22-23-24(34-21(12-30)33-22)36(16-32-23)14-18-5-9-37-15-18/h11,13,16-18H,2-10,14-15H2,1H3
InChIKeyOYPWTVWOPMIIFZ-UHFFFAOYSA-N
MW529.57 g/mol
LogP4.32
Rot. Bonds8

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

6-[6-[2-(1-ethylpiperidin-4-yl)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-9-(oxolan-3-ylmethyl)purine-2-carbonitrile (PubChem CID 118054246) has the molecular formula C26H30F3N7O2 and a molecular weight of 529.57 g/mol. Its IUPAC name is 6-[6-[2-(1-ethylpiperidin-4-yl)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-9-(oxolan-3-ylmethyl)purine-2-carbonitrile.

Molecular Properties

Compound Name6-[6-[2-(1-ethylpiperidin-4-yl)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-9-(oxolan-3-ylmethyl)purine-2-carbonitrile
PubChem CID118054246
Molecular FormulaC26H30F3N7O2
Molecular Weight529.57 g/mol
Exact Mass529.24
IUPAC Name6-[6-[2-(1-ethylpiperidin-4-yl)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-9-(oxolan-3-ylmethyl)purine-2-carbonitrile
SMILESCCN1CCC(CCOc2ncc(-c3nc(C#N)nc4c3ncn4CC3CCOC3)cc2C(F)(F)F)CC1
InChIInChI=1S/C26H30F3N7O2/c1-2-35-7-3-17(4-8-35)6-10-38-25-20(26(27,28)29)11-19(13-31-25)22-23-24(34-21(12-30)33-22)36(16-32-23)14-18-5-9-37-15-18/h11,13,16-18H,2-10,14-15H2,1H3
InChIKeyOYPWTVWOPMIIFZ-UHFFFAOYSA-N
XLogP4.32
TPSA101.98 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.57
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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-(oxolan-3-ylmethyl)purine-2-carbonitrile?
The IUPAC name of 6-[6-[2-(1-ethylpiperidin-4-yl)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-9-(oxolan-3-ylmethyl)purine-2-carbonitrile (CID 118054246) is 6-[6-[2-(1-ethylpiperidin-4-yl)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-9-(oxolan-3-ylmethyl)purine-2-carbonitrile.
What is the SMILES notation for 6-[6-[2-(1-ethylpiperidin-4-yl)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-9-(oxolan-3-ylmethyl)purine-2-carbonitrile?
The canonical SMILES for 6-[6-[2-(1-ethylpiperidin-4-yl)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-9-(oxolan-3-ylmethyl)purine-2-carbonitrile is CCN1CCC(CCOc2ncc(-c3nc(C#N)nc4c3ncn4CC3CCOC3)cc2C(F)(F)F)CC1.
What is the InChIKey of 6-[6-[2-(1-ethylpiperidin-4-yl)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-9-(oxolan-3-ylmethyl)purine-2-carbonitrile?
The InChIKey is OYPWTVWOPMIIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N7O2/c1-2-35-7-3-17(4-8-35)6-10-38-25-20(26(27,28)29)11-19(13-31-25)22-23-24(34-21(12-30)33-22)36(16-32-23)14-18-5-9-37-15-18/h11,13,16-18H,2-10,14-15H2,1H3.
What are the key properties of 6-[6-[2-(1-ethylpiperidin-4-yl)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-9-(oxolan-3-ylmethyl)purine-2-carbonitrile?
6-[6-[2-(1-ethylpiperidin-4-yl)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-9-(oxolan-3-ylmethyl)purine-2-carbonitrile has a molecular weight of 529.57 g/mol, XLogP of 4.32, 8 rotatable bonds, 0 hydrogen bond donors, and 9 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-(oxolan-3-ylmethyl)purine-2-carbonitrile is sourced from PubChem (CID 118054246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).