4-[3-(1,4-diazepan-1-ylmethyl)-6-pyrimidin-5-ylimidazo[1,2-a]pyridin-2-yl]benzonitrile

C24H23N7 — CID 66555596

IUPAC4-[3-(1,4-diazepan-1-ylmethyl)-6-pyrimidin-5-ylimidazo[1,2-a]pyridin-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc3ccc(-c4cncnc4)cn3c2CN2CCCNCC2)cc1
InChIInChI=1S/C24H23N7/c25-12-18-2-4-19(5-3-18)24-22(16-30-10-1-8-26-9-11-30)31-15-20(6-7-23(31)29-24)21-13-27-17-28-14-21/h2-7,13-15,17,26H,1,8-11,16H2
InChIKeyGQGSKAAFPRTKOV-UHFFFAOYSA-N
MW409.50 g/mol
LogP3.13
Rot. Bonds4

About 4-[3-(1,4-diazepan-1-ylmethyl)-6-pyrimidin-5-ylimidazo[1,2-a]pyridin-2-yl]benzonitrile

4-[3-(1,4-diazepan-1-ylmethyl)-6-pyrimidin-5-ylimidazo[1,2-a]pyridin-2-yl]benzonitrile (PubChem CID 66555596) has the molecular formula C24H23N7 and a molecular weight of 409.50 g/mol. Its IUPAC name is 4-[3-(1,4-diazepan-1-ylmethyl)-6-pyrimidin-5-ylimidazo[1,2-a]pyridin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(1,4-diazepan-1-ylmethyl)-6-pyrimidin-5-ylimidazo[1,2-a]pyridin-2-yl]benzonitrile
PubChem CID66555596
Molecular FormulaC24H23N7
Molecular Weight409.50 g/mol
Exact Mass409.20
IUPAC Name4-[3-(1,4-diazepan-1-ylmethyl)-6-pyrimidin-5-ylimidazo[1,2-a]pyridin-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc3ccc(-c4cncnc4)cn3c2CN2CCCNCC2)cc1
InChIInChI=1S/C24H23N7/c25-12-18-2-4-19(5-3-18)24-22(16-30-10-1-8-26-9-11-30)31-15-20(6-7-23(31)29-24)21-13-27-17-28-14-21/h2-7,13-15,17,26H,1,8-11,16H2
InChIKeyGQGSKAAFPRTKOV-UHFFFAOYSA-N
XLogP3.13
TPSA82.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.50
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,4-diazepan-1-ylmethyl)-6-pyrimidin-5-ylimidazo[1,2-a]pyridin-2-yl]benzonitrile?
The IUPAC name of 4-[3-(1,4-diazepan-1-ylmethyl)-6-pyrimidin-5-ylimidazo[1,2-a]pyridin-2-yl]benzonitrile (CID 66555596) is 4-[3-(1,4-diazepan-1-ylmethyl)-6-pyrimidin-5-ylimidazo[1,2-a]pyridin-2-yl]benzonitrile.
What is the SMILES notation for 4-[3-(1,4-diazepan-1-ylmethyl)-6-pyrimidin-5-ylimidazo[1,2-a]pyridin-2-yl]benzonitrile?
The canonical SMILES for 4-[3-(1,4-diazepan-1-ylmethyl)-6-pyrimidin-5-ylimidazo[1,2-a]pyridin-2-yl]benzonitrile is N#Cc1ccc(-c2nc3ccc(-c4cncnc4)cn3c2CN2CCCNCC2)cc1.
What is the InChIKey of 4-[3-(1,4-diazepan-1-ylmethyl)-6-pyrimidin-5-ylimidazo[1,2-a]pyridin-2-yl]benzonitrile?
The InChIKey is GQGSKAAFPRTKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7/c25-12-18-2-4-19(5-3-18)24-22(16-30-10-1-8-26-9-11-30)31-15-20(6-7-23(31)29-24)21-13-27-17-28-14-21/h2-7,13-15,17,26H,1,8-11,16H2.
What are the key properties of 4-[3-(1,4-diazepan-1-ylmethyl)-6-pyrimidin-5-ylimidazo[1,2-a]pyridin-2-yl]benzonitrile?
4-[3-(1,4-diazepan-1-ylmethyl)-6-pyrimidin-5-ylimidazo[1,2-a]pyridin-2-yl]benzonitrile has a molecular weight of 409.50 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,4-diazepan-1-ylmethyl)-6-pyrimidin-5-ylimidazo[1,2-a]pyridin-2-yl]benzonitrile is sourced from PubChem (CID 66555596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).