2-[3-[2-[2-(4-methylpiperazine-1-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenoxy]acetonitrile

C26H24N6O2 — CID 69249493

IUPAC2-[3-[2-[2-(4-methylpiperazine-1-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenoxy]acetonitrile
SMILESCN1CCN(C(=O)c2ccccc2-c2nc3nccc(-c4cccc(OCC#N)c4)c3[nH]2)CC1
InChIInChI=1S/C26H24N6O2/c1-31-12-14-32(15-13-31)26(33)22-8-3-2-7-21(22)24-29-23-20(9-11-28-25(23)30-24)18-5-4-6-19(17-18)34-16-10-27/h2-9,11,17H,12-16H2,1H3,(H,28,29,30)
InChIKeyLMDAVUYUQRAVEI-UHFFFAOYSA-N
MW452.52 g/mol
LogP3.58
Rot. Bonds5

About 2-[3-[2-[2-(4-methylpiperazine-1-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenoxy]acetonitrile

2-[3-[2-[2-(4-methylpiperazine-1-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenoxy]acetonitrile (PubChem CID 69249493) has the molecular formula C26H24N6O2 and a molecular weight of 452.52 g/mol. Its IUPAC name is 2-[3-[2-[2-(4-methylpiperazine-1-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-[2-[2-(4-methylpiperazine-1-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenoxy]acetonitrile
PubChem CID69249493
Molecular FormulaC26H24N6O2
Molecular Weight452.52 g/mol
Exact Mass452.20
IUPAC Name2-[3-[2-[2-(4-methylpiperazine-1-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenoxy]acetonitrile
SMILESCN1CCN(C(=O)c2ccccc2-c2nc3nccc(-c4cccc(OCC#N)c4)c3[nH]2)CC1
InChIInChI=1S/C26H24N6O2/c1-31-12-14-32(15-13-31)26(33)22-8-3-2-7-21(22)24-29-23-20(9-11-28-25(23)30-24)18-5-4-6-19(17-18)34-16-10-27/h2-9,11,17H,12-16H2,1H3,(H,28,29,30)
InChIKeyLMDAVUYUQRAVEI-UHFFFAOYSA-N
XLogP3.58
TPSA98.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[2-(4-methylpiperazine-1-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenoxy]acetonitrile?
The IUPAC name of 2-[3-[2-[2-(4-methylpiperazine-1-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenoxy]acetonitrile (CID 69249493) is 2-[3-[2-[2-(4-methylpiperazine-1-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[3-[2-[2-(4-methylpiperazine-1-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenoxy]acetonitrile?
The canonical SMILES for 2-[3-[2-[2-(4-methylpiperazine-1-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenoxy]acetonitrile is CN1CCN(C(=O)c2ccccc2-c2nc3nccc(-c4cccc(OCC#N)c4)c3[nH]2)CC1.
What is the InChIKey of 2-[3-[2-[2-(4-methylpiperazine-1-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenoxy]acetonitrile?
The InChIKey is LMDAVUYUQRAVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O2/c1-31-12-14-32(15-13-31)26(33)22-8-3-2-7-21(22)24-29-23-20(9-11-28-25(23)30-24)18-5-4-6-19(17-18)34-16-10-27/h2-9,11,17H,12-16H2,1H3,(H,28,29,30).
What are the key properties of 2-[3-[2-[2-(4-methylpiperazine-1-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenoxy]acetonitrile?
2-[3-[2-[2-(4-methylpiperazine-1-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenoxy]acetonitrile has a molecular weight of 452.52 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[2-(4-methylpiperazine-1-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenoxy]acetonitrile is sourced from PubChem (CID 69249493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).