4-[5-[[(3R)-1-methylpiperidin-3-yl]methoxy]-8-(1-methylpyrrolo[2,3-b]pyridin-5-yl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile

C28H27N7O — CID 122584020

IUPAC4-[5-[[(3R)-1-methylpiperidin-3-yl]methoxy]-8-(1-methylpyrrolo[2,3-b]pyridin-5-yl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile
SMILESCN1CCC[C@@H](COc2nc(-c3ccc(C#N)cc3)c(-c3cnc4c(ccn4C)c3)c3nccn23)C1
InChIInChI=1S/C28H27N7O/c1-33-11-3-4-20(17-33)18-36-28-32-25(21-7-5-19(15-29)6-8-21)24(27-30-10-13-35(27)28)23-14-22-9-12-34(2)26(22)31-16-23/h5-10,12-14,16,20H,3-4,11,17-18H2,1-2H3/t20-/m1/s1
InChIKeyGPEGJTNSNZDVOK-HXUWFJFHSA-N
MW477.57 g/mol
LogP4.54
Rot. Bonds5

About 4-[5-[[(3R)-1-methylpiperidin-3-yl]methoxy]-8-(1-methylpyrrolo[2,3-b]pyridin-5-yl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile

4-[5-[[(3R)-1-methylpiperidin-3-yl]methoxy]-8-(1-methylpyrrolo[2,3-b]pyridin-5-yl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile (PubChem CID 122584020) has the molecular formula C28H27N7O and a molecular weight of 477.57 g/mol. Its IUPAC name is 4-[5-[[(3R)-1-methylpiperidin-3-yl]methoxy]-8-(1-methylpyrrolo[2,3-b]pyridin-5-yl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[[(3R)-1-methylpiperidin-3-yl]methoxy]-8-(1-methylpyrrolo[2,3-b]pyridin-5-yl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile
PubChem CID122584020
Molecular FormulaC28H27N7O
Molecular Weight477.57 g/mol
Exact Mass477.23
IUPAC Name4-[5-[[(3R)-1-methylpiperidin-3-yl]methoxy]-8-(1-methylpyrrolo[2,3-b]pyridin-5-yl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile
SMILESCN1CCC[C@@H](COc2nc(-c3ccc(C#N)cc3)c(-c3cnc4c(ccn4C)c3)c3nccn23)C1
InChIInChI=1S/C28H27N7O/c1-33-11-3-4-20(17-33)18-36-28-32-25(21-7-5-19(15-29)6-8-21)24(27-30-10-13-35(27)28)23-14-22-9-12-34(2)26(22)31-16-23/h5-10,12-14,16,20H,3-4,11,17-18H2,1-2H3/t20-/m1/s1
InChIKeyGPEGJTNSNZDVOK-HXUWFJFHSA-N
XLogP4.54
TPSA84.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[5-[[(3R)-1-methylpiperidin-3-yl]methoxy]-8-(1-methylpyrrolo[2,3-b]pyridin-5-yl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[(3R)-1-methylpiperidin-3-yl]methoxy]-8-(1-methylpyrrolo[2,3-b]pyridin-5-yl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile?
The IUPAC name of 4-[5-[[(3R)-1-methylpiperidin-3-yl]methoxy]-8-(1-methylpyrrolo[2,3-b]pyridin-5-yl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile (CID 122584020) is 4-[5-[[(3R)-1-methylpiperidin-3-yl]methoxy]-8-(1-methylpyrrolo[2,3-b]pyridin-5-yl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile.
What is the SMILES notation for 4-[5-[[(3R)-1-methylpiperidin-3-yl]methoxy]-8-(1-methylpyrrolo[2,3-b]pyridin-5-yl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile?
The canonical SMILES for 4-[5-[[(3R)-1-methylpiperidin-3-yl]methoxy]-8-(1-methylpyrrolo[2,3-b]pyridin-5-yl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile is CN1CCC[C@@H](COc2nc(-c3ccc(C#N)cc3)c(-c3cnc4c(ccn4C)c3)c3nccn23)C1.
What is the InChIKey of 4-[5-[[(3R)-1-methylpiperidin-3-yl]methoxy]-8-(1-methylpyrrolo[2,3-b]pyridin-5-yl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile?
The InChIKey is GPEGJTNSNZDVOK-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H27N7O/c1-33-11-3-4-20(17-33)18-36-28-32-25(21-7-5-19(15-29)6-8-21)24(27-30-10-13-35(27)28)23-14-22-9-12-34(2)26(22)31-16-23/h5-10,12-14,16,20H,3-4,11,17-18H2,1-2H3/t20-/m1/s1.
What are the key properties of 4-[5-[[(3R)-1-methylpiperidin-3-yl]methoxy]-8-(1-methylpyrrolo[2,3-b]pyridin-5-yl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile?
4-[5-[[(3R)-1-methylpiperidin-3-yl]methoxy]-8-(1-methylpyrrolo[2,3-b]pyridin-5-yl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile has a molecular weight of 477.57 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[(3R)-1-methylpiperidin-3-yl]methoxy]-8-(1-methylpyrrolo[2,3-b]pyridin-5-yl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile is sourced from PubChem (CID 122584020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).