3-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]methyl]-2-methylimidazo[4,5-c]pyridin-1-yl]butanenitrile

C22H27N7O — CID 158330516

IUPAC3-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]methyl]-2-methylimidazo[4,5-c]pyridin-1-yl]butanenitrile
SMILESCOC1CCN(c2nccc(Cc3cc4c(cn3)nc(C)n4C(C)CC#N)n2)CC1
InChIInChI=1S/C22H27N7O/c1-15(4-8-23)29-16(2)26-20-14-25-18(13-21(20)29)12-17-5-9-24-22(27-17)28-10-6-19(30-3)7-11-28/h5,9,13-15,19H,4,6-7,10-12H2,1-3H3
InChIKeyGPYGZTQBYOZZCC-UHFFFAOYSA-N
MW405.51 g/mol
LogP3.21
Rot. Bonds6

About 3-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]methyl]-2-methylimidazo[4,5-c]pyridin-1-yl]butanenitrile

3-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]methyl]-2-methylimidazo[4,5-c]pyridin-1-yl]butanenitrile (PubChem CID 158330516) has the molecular formula C22H27N7O and a molecular weight of 405.51 g/mol. Its IUPAC name is 3-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]methyl]-2-methylimidazo[4,5-c]pyridin-1-yl]butanenitrile.

Molecular Properties

Compound Name3-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]methyl]-2-methylimidazo[4,5-c]pyridin-1-yl]butanenitrile
PubChem CID158330516
Molecular FormulaC22H27N7O
Molecular Weight405.51 g/mol
Exact Mass405.23
IUPAC Name3-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]methyl]-2-methylimidazo[4,5-c]pyridin-1-yl]butanenitrile
SMILESCOC1CCN(c2nccc(Cc3cc4c(cn3)nc(C)n4C(C)CC#N)n2)CC1
InChIInChI=1S/C22H27N7O/c1-15(4-8-23)29-16(2)26-20-14-25-18(13-21(20)29)12-17-5-9-24-22(27-17)28-10-6-19(30-3)7-11-28/h5,9,13-15,19H,4,6-7,10-12H2,1-3H3
InChIKeyGPYGZTQBYOZZCC-UHFFFAOYSA-N
XLogP3.21
TPSA92.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]methyl]-2-methylimidazo[4,5-c]pyridin-1-yl]butanenitrile?
The IUPAC name of 3-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]methyl]-2-methylimidazo[4,5-c]pyridin-1-yl]butanenitrile (CID 158330516) is 3-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]methyl]-2-methylimidazo[4,5-c]pyridin-1-yl]butanenitrile.
What is the SMILES notation for 3-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]methyl]-2-methylimidazo[4,5-c]pyridin-1-yl]butanenitrile?
The canonical SMILES for 3-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]methyl]-2-methylimidazo[4,5-c]pyridin-1-yl]butanenitrile is COC1CCN(c2nccc(Cc3cc4c(cn3)nc(C)n4C(C)CC#N)n2)CC1.
What is the InChIKey of 3-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]methyl]-2-methylimidazo[4,5-c]pyridin-1-yl]butanenitrile?
The InChIKey is GPYGZTQBYOZZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O/c1-15(4-8-23)29-16(2)26-20-14-25-18(13-21(20)29)12-17-5-9-24-22(27-17)28-10-6-19(30-3)7-11-28/h5,9,13-15,19H,4,6-7,10-12H2,1-3H3.
What are the key properties of 3-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]methyl]-2-methylimidazo[4,5-c]pyridin-1-yl]butanenitrile?
3-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]methyl]-2-methylimidazo[4,5-c]pyridin-1-yl]butanenitrile has a molecular weight of 405.51 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]methyl]-2-methylimidazo[4,5-c]pyridin-1-yl]butanenitrile is sourced from PubChem (CID 158330516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).