4-[5-[[1-(2-hydroxyethyl)piperidin-3-yl]methoxy]-8-(5-methylcyclooctyl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile

C30H39N5O2 — CID 145166160

IUPAC4-[5-[[1-(2-hydroxyethyl)piperidin-3-yl]methoxy]-8-(5-methylcyclooctyl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile
SMILESCC1CCCC(c2c(-c3ccc(C#N)cc3)nc(OCC3CCCN(CCO)C3)n3ccnc23)CCC1
InChIInChI=1S/C30H39N5O2/c1-22-5-2-8-25(9-3-6-22)27-28(26-12-10-23(19-31)11-13-26)33-30(35-16-14-32-29(27)35)37-21-24-7-4-15-34(20-24)17-18-36/h10-14,16,22,24-25,36H,2-9,15,17-18,20-21H2,1H3
InChIKeyAYZWNGPERVUBKH-UHFFFAOYSA-N
MW501.68 g/mol
LogP5.42
Rot. Bonds7

About 4-[5-[[1-(2-hydroxyethyl)piperidin-3-yl]methoxy]-8-(5-methylcyclooctyl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile

4-[5-[[1-(2-hydroxyethyl)piperidin-3-yl]methoxy]-8-(5-methylcyclooctyl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile (PubChem CID 145166160) has the molecular formula C30H39N5O2 and a molecular weight of 501.68 g/mol. Its IUPAC name is 4-[5-[[1-(2-hydroxyethyl)piperidin-3-yl]methoxy]-8-(5-methylcyclooctyl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[[1-(2-hydroxyethyl)piperidin-3-yl]methoxy]-8-(5-methylcyclooctyl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile
PubChem CID145166160
Molecular FormulaC30H39N5O2
Molecular Weight501.68 g/mol
Exact Mass501.31
IUPAC Name4-[5-[[1-(2-hydroxyethyl)piperidin-3-yl]methoxy]-8-(5-methylcyclooctyl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile
SMILESCC1CCCC(c2c(-c3ccc(C#N)cc3)nc(OCC3CCCN(CCO)C3)n3ccnc23)CCC1
InChIInChI=1S/C30H39N5O2/c1-22-5-2-8-25(9-3-6-22)27-28(26-12-10-23(19-31)11-13-26)33-30(35-16-14-32-29(27)35)37-21-24-7-4-15-34(20-24)17-18-36/h10-14,16,22,24-25,36H,2-9,15,17-18,20-21H2,1H3
InChIKeyAYZWNGPERVUBKH-UHFFFAOYSA-N
XLogP5.42
TPSA86.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.68
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[5-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]methoxy]-8-(6-methoxy-3-pyridinyl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile
CID 122584049
4-[8-(3-fluoro-4-methoxyphenyl)-5-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile
CID 155401863
4-[8-(4-methylphenyl)-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile
CID 122584033
4-[8-[3-(hydroxymethyl)-4-methylphenyl]-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile
CID 122584014
4-[8-[3-fluoro-4-(hydroxymethyl)phenyl]-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile
CID 122584072
4-[8-[1-(1-hydroxyethyl)-4-methylcyclohexa-2,4-dien-1-yl]-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile
CID 155173016
[5-[7-(4-cyanophenyl)-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-8-yl]-2-(dimethylamino)-3-fluorophenyl] formate
CID 146497025
[4-[5-[[(3R)-1-ethylpiperidin-3-yl]methoxy]-7-(4-isocyanophenyl)imidazo[1,2-c]pyrimidin-8-yl]-2-fluoro-6-methylphenyl]methanol
CID 140744706
7-(4-isocyanophenyl)-5-[[(3R)-1-(2-methoxyethyl)piperidin-3-yl]methoxy]-8-(1-methylpyrazolo[3,4-b]pyridin-5-yl)imidazo[1,2-c]pyrimidine
CID 140744646
5-[7-(4-isocyanophenyl)-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-8-yl]-1,3-dimethylbenzimidazol-2-one
CID 140744661
6-[7-(4-isocyanophenyl)-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-8-yl]-3-methyl-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 140744636
4-[[3-(methoxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 113235336

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[1-(2-hydroxyethyl)piperidin-3-yl]methoxy]-8-(5-methylcyclooctyl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile?
The IUPAC name of 4-[5-[[1-(2-hydroxyethyl)piperidin-3-yl]methoxy]-8-(5-methylcyclooctyl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile (CID 145166160) is 4-[5-[[1-(2-hydroxyethyl)piperidin-3-yl]methoxy]-8-(5-methylcyclooctyl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile.
What is the SMILES notation for 4-[5-[[1-(2-hydroxyethyl)piperidin-3-yl]methoxy]-8-(5-methylcyclooctyl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile?
The canonical SMILES for 4-[5-[[1-(2-hydroxyethyl)piperidin-3-yl]methoxy]-8-(5-methylcyclooctyl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile is CC1CCCC(c2c(-c3ccc(C#N)cc3)nc(OCC3CCCN(CCO)C3)n3ccnc23)CCC1.
What is the InChIKey of 4-[5-[[1-(2-hydroxyethyl)piperidin-3-yl]methoxy]-8-(5-methylcyclooctyl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile?
The InChIKey is AYZWNGPERVUBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O2/c1-22-5-2-8-25(9-3-6-22)27-28(26-12-10-23(19-31)11-13-26)33-30(35-16-14-32-29(27)35)37-21-24-7-4-15-34(20-24)17-18-36/h10-14,16,22,24-25,36H,2-9,15,17-18,20-21H2,1H3.
What are the key properties of 4-[5-[[1-(2-hydroxyethyl)piperidin-3-yl]methoxy]-8-(5-methylcyclooctyl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile?
4-[5-[[1-(2-hydroxyethyl)piperidin-3-yl]methoxy]-8-(5-methylcyclooctyl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile has a molecular weight of 501.68 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[1-(2-hydroxyethyl)piperidin-3-yl]methoxy]-8-(5-methylcyclooctyl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile is sourced from PubChem (CID 145166160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).