4-[8-[3-fluoro-4-(hydroxymethyl)phenyl]-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile

C27H26FN5O2 — CID 122584072

IUPAC4-[8-[3-fluoro-4-(hydroxymethyl)phenyl]-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile
SMILESCN1CCC[C@@H](COc2nc(-c3ccc(C#N)cc3)c(-c3ccc(CO)c(F)c3)c3nccn23)C1
InChIInChI=1S/C27H26FN5O2/c1-32-11-2-3-19(15-32)17-35-27-31-25(20-6-4-18(14-29)5-7-20)24(26-30-10-12-33(26)27)21-8-9-22(16-34)23(28)13-21/h4-10,12-13,19,34H,2-3,11,15-17H2,1H3/t19-/m1/s1
InChIKeyRDFOLRBXLDEBME-LJQANCHMSA-N
MW471.54 g/mol
LogP4.29
Rot. Bonds6

About 4-[8-[3-fluoro-4-(hydroxymethyl)phenyl]-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile

4-[8-[3-fluoro-4-(hydroxymethyl)phenyl]-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile (PubChem CID 122584072) has the molecular formula C27H26FN5O2 and a molecular weight of 471.54 g/mol. Its IUPAC name is 4-[8-[3-fluoro-4-(hydroxymethyl)phenyl]-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile.

Molecular Properties

Compound Name4-[8-[3-fluoro-4-(hydroxymethyl)phenyl]-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile
PubChem CID122584072
Molecular FormulaC27H26FN5O2
Molecular Weight471.54 g/mol
Exact Mass471.21
IUPAC Name4-[8-[3-fluoro-4-(hydroxymethyl)phenyl]-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile
SMILESCN1CCC[C@@H](COc2nc(-c3ccc(C#N)cc3)c(-c3ccc(CO)c(F)c3)c3nccn23)C1
InChIInChI=1S/C27H26FN5O2/c1-32-11-2-3-19(15-32)17-35-27-31-25(20-6-4-18(14-29)5-7-20)24(26-30-10-12-33(26)27)21-8-9-22(16-34)23(28)13-21/h4-10,12-13,19,34H,2-3,11,15-17H2,1H3/t19-/m1/s1
InChIKeyRDFOLRBXLDEBME-LJQANCHMSA-N
XLogP4.29
TPSA86.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-(4-methylphenyl)-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile
CID 122584033
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
[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-(2-hydroxyethyl)piperidin-3-yl]methoxy]-8-(6-methoxy-3-pyridinyl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile
CID 122584049
[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
4-[5-[[1-(2-hydroxyethyl)piperidin-3-yl]methoxy]-8-(5-methylcyclooctyl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile
CID 145166160
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
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
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
7-[7-(4-isocyanophenyl)-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-8-yl]-4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazine
CID 140744760
methyl N-[[4-[6-(4-cyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyrazin-5-yl]-2-fluorophenyl]methyl]carbamate
CID 154404372

Frequently Asked Questions

What is the IUPAC name of 4-[8-[3-fluoro-4-(hydroxymethyl)phenyl]-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile?
The IUPAC name of 4-[8-[3-fluoro-4-(hydroxymethyl)phenyl]-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile (CID 122584072) is 4-[8-[3-fluoro-4-(hydroxymethyl)phenyl]-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile.
What is the SMILES notation for 4-[8-[3-fluoro-4-(hydroxymethyl)phenyl]-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile?
The canonical SMILES for 4-[8-[3-fluoro-4-(hydroxymethyl)phenyl]-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile is CN1CCC[C@@H](COc2nc(-c3ccc(C#N)cc3)c(-c3ccc(CO)c(F)c3)c3nccn23)C1.
What is the InChIKey of 4-[8-[3-fluoro-4-(hydroxymethyl)phenyl]-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile?
The InChIKey is RDFOLRBXLDEBME-LJQANCHMSA-N. The full InChI is InChI=1S/C27H26FN5O2/c1-32-11-2-3-19(15-32)17-35-27-31-25(20-6-4-18(14-29)5-7-20)24(26-30-10-12-33(26)27)21-8-9-22(16-34)23(28)13-21/h4-10,12-13,19,34H,2-3,11,15-17H2,1H3/t19-/m1/s1.
What are the key properties of 4-[8-[3-fluoro-4-(hydroxymethyl)phenyl]-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile?
4-[8-[3-fluoro-4-(hydroxymethyl)phenyl]-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile has a molecular weight of 471.54 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[3-fluoro-4-(hydroxymethyl)phenyl]-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile is sourced from PubChem (CID 122584072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).