9-methyl-6-[6-[2-(1-propan-2-ylpiperidin-4-yl)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]purine-2-carbonitrile

C23H26F3N7O — CID 126962090

IUPAC9-methyl-6-[6-[2-(1-propan-2-ylpiperidin-4-yl)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]purine-2-carbonitrile
SMILESCC(C)N1CCC(CCOc2ncc(-c3nc(C#N)nc4c3ncn4C)cc2C(F)(F)F)CC1
InChIInChI=1S/C23H26F3N7O/c1-14(2)33-7-4-15(5-8-33)6-9-34-22-17(23(24,25)26)10-16(12-28-22)19-20-21(32(3)13-29-20)31-18(11-27)30-19/h10,12-15H,4-9H2,1-3H3
InChIKeyADONBPQETYRFQL-UHFFFAOYSA-N
MW473.50 g/mol
LogP4.21
Rot. Bonds6

About 9-methyl-6-[6-[2-(1-propan-2-ylpiperidin-4-yl)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]purine-2-carbonitrile

9-methyl-6-[6-[2-(1-propan-2-ylpiperidin-4-yl)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]purine-2-carbonitrile (PubChem CID 126962090) has the molecular formula C23H26F3N7O and a molecular weight of 473.50 g/mol. Its IUPAC name is 9-methyl-6-[6-[2-(1-propan-2-ylpiperidin-4-yl)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]purine-2-carbonitrile.

Molecular Properties

Compound Name9-methyl-6-[6-[2-(1-propan-2-ylpiperidin-4-yl)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]purine-2-carbonitrile
PubChem CID126962090
Molecular FormulaC23H26F3N7O
Molecular Weight473.50 g/mol
Exact Mass473.22
IUPAC Name9-methyl-6-[6-[2-(1-propan-2-ylpiperidin-4-yl)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]purine-2-carbonitrile
SMILESCC(C)N1CCC(CCOc2ncc(-c3nc(C#N)nc4c3ncn4C)cc2C(F)(F)F)CC1
InChIInChI=1S/C23H26F3N7O/c1-14(2)33-7-4-15(5-8-33)6-9-34-22-17(23(24,25)26)10-16(12-28-22)19-20-21(32(3)13-29-20)31-18(11-27)30-19/h10,12-15H,4-9H2,1-3H3
InChIKeyADONBPQETYRFQL-UHFFFAOYSA-N
XLogP4.21
TPSA92.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-6-[6-[2-(1-propan-2-ylpiperidin-4-yl)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]purine-2-carbonitrile?
The IUPAC name of 9-methyl-6-[6-[2-(1-propan-2-ylpiperidin-4-yl)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]purine-2-carbonitrile (CID 126962090) is 9-methyl-6-[6-[2-(1-propan-2-ylpiperidin-4-yl)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]purine-2-carbonitrile.
What is the SMILES notation for 9-methyl-6-[6-[2-(1-propan-2-ylpiperidin-4-yl)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]purine-2-carbonitrile?
The canonical SMILES for 9-methyl-6-[6-[2-(1-propan-2-ylpiperidin-4-yl)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]purine-2-carbonitrile is CC(C)N1CCC(CCOc2ncc(-c3nc(C#N)nc4c3ncn4C)cc2C(F)(F)F)CC1.
What is the InChIKey of 9-methyl-6-[6-[2-(1-propan-2-ylpiperidin-4-yl)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]purine-2-carbonitrile?
The InChIKey is ADONBPQETYRFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N7O/c1-14(2)33-7-4-15(5-8-33)6-9-34-22-17(23(24,25)26)10-16(12-28-22)19-20-21(32(3)13-29-20)31-18(11-27)30-19/h10,12-15H,4-9H2,1-3H3.
What are the key properties of 9-methyl-6-[6-[2-(1-propan-2-ylpiperidin-4-yl)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]purine-2-carbonitrile?
9-methyl-6-[6-[2-(1-propan-2-ylpiperidin-4-yl)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]purine-2-carbonitrile has a molecular weight of 473.50 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-6-[6-[2-(1-propan-2-ylpiperidin-4-yl)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]purine-2-carbonitrile is sourced from PubChem (CID 126962090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).