4-[4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-1,4-diazepan-1-yl]-5-methylpyrimidine-2-carbonitrile

C19H20ClN7 — CID 166278638

IUPAC4-[4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-1,4-diazepan-1-yl]-5-methylpyrimidine-2-carbonitrile
SMILESCc1cnc(C#N)nc1N1CCCN(Cc2cn3cc(Cl)ccc3n2)CC1
InChIInChI=1S/C19H20ClN7/c1-14-10-22-17(9-21)24-19(14)26-6-2-5-25(7-8-26)12-16-13-27-11-15(20)3-4-18(27)23-16/h3-4,10-11,13H,2,5-8,12H2,1H3
InChIKeyWTHPWFUVTFQXFT-UHFFFAOYSA-N
MW381.87 g/mol
LogP2.67
Rot. Bonds3

About 4-[4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-1,4-diazepan-1-yl]-5-methylpyrimidine-2-carbonitrile

4-[4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-1,4-diazepan-1-yl]-5-methylpyrimidine-2-carbonitrile (PubChem CID 166278638) has the molecular formula C19H20ClN7 and a molecular weight of 381.87 g/mol. Its IUPAC name is 4-[4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-1,4-diazepan-1-yl]-5-methylpyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-[4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-1,4-diazepan-1-yl]-5-methylpyrimidine-2-carbonitrile
PubChem CID166278638
Molecular FormulaC19H20ClN7
Molecular Weight381.87 g/mol
Exact Mass381.15
IUPAC Name4-[4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-1,4-diazepan-1-yl]-5-methylpyrimidine-2-carbonitrile
SMILESCc1cnc(C#N)nc1N1CCCN(Cc2cn3cc(Cl)ccc3n2)CC1
InChIInChI=1S/C19H20ClN7/c1-14-10-22-17(9-21)24-19(14)26-6-2-5-25(7-8-26)12-16-13-27-11-15(20)3-4-18(27)23-16/h3-4,10-11,13H,2,5-8,12H2,1H3
InChIKeyWTHPWFUVTFQXFT-UHFFFAOYSA-N
XLogP2.67
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.87
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-1,4-diazepan-1-yl]-5-methylpyrimidine-2-carbonitrile?
The IUPAC name of 4-[4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-1,4-diazepan-1-yl]-5-methylpyrimidine-2-carbonitrile (CID 166278638) is 4-[4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-1,4-diazepan-1-yl]-5-methylpyrimidine-2-carbonitrile.
What is the SMILES notation for 4-[4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-1,4-diazepan-1-yl]-5-methylpyrimidine-2-carbonitrile?
The canonical SMILES for 4-[4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-1,4-diazepan-1-yl]-5-methylpyrimidine-2-carbonitrile is Cc1cnc(C#N)nc1N1CCCN(Cc2cn3cc(Cl)ccc3n2)CC1.
What is the InChIKey of 4-[4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-1,4-diazepan-1-yl]-5-methylpyrimidine-2-carbonitrile?
The InChIKey is WTHPWFUVTFQXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN7/c1-14-10-22-17(9-21)24-19(14)26-6-2-5-25(7-8-26)12-16-13-27-11-15(20)3-4-18(27)23-16/h3-4,10-11,13H,2,5-8,12H2,1H3.
What are the key properties of 4-[4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-1,4-diazepan-1-yl]-5-methylpyrimidine-2-carbonitrile?
4-[4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-1,4-diazepan-1-yl]-5-methylpyrimidine-2-carbonitrile has a molecular weight of 381.87 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-1,4-diazepan-1-yl]-5-methylpyrimidine-2-carbonitrile is sourced from PubChem (CID 166278638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).