3-[4-[[1-(2-cyanocyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile

C22H20N8O — CID 67256302

IUPAC3-[4-[[1-(2-cyanocyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile
SMILESN#Cc1ccc2ncc(-c3nccc(NC4CCCN(C(=O)C5CC5C#N)C4)n3)n2c1
InChIInChI=1S/C22H20N8O/c23-9-14-3-4-20-26-11-18(30(20)12-14)21-25-6-5-19(28-21)27-16-2-1-7-29(13-16)22(31)17-8-15(17)10-24/h3-6,11-12,15-17H,1-2,7-8,13H2,(H,25,27,28)
InChIKeyOGDDNFKVBNCMKD-UHFFFAOYSA-N
MW412.46 g/mol
LogP2.23
Rot. Bonds4

About 3-[4-[[1-(2-cyanocyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile

3-[4-[[1-(2-cyanocyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile (PubChem CID 67256302) has the molecular formula C22H20N8O and a molecular weight of 412.46 g/mol. Its IUPAC name is 3-[4-[[1-(2-cyanocyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile.

Molecular Properties

Compound Name3-[4-[[1-(2-cyanocyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile
PubChem CID67256302
Molecular FormulaC22H20N8O
Molecular Weight412.46 g/mol
Exact Mass412.18
IUPAC Name3-[4-[[1-(2-cyanocyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile
SMILESN#Cc1ccc2ncc(-c3nccc(NC4CCCN(C(=O)C5CC5C#N)C4)n3)n2c1
InChIInChI=1S/C22H20N8O/c23-9-14-3-4-20-26-11-18(30(20)12-14)21-25-6-5-19(28-21)27-16-2-1-7-29(13-16)22(31)17-8-15(17)10-24/h3-6,11-12,15-17H,1-2,7-8,13H2,(H,25,27,28)
InChIKeyOGDDNFKVBNCMKD-UHFFFAOYSA-N
XLogP2.23
TPSA123.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-(2-cyanocyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile?
The IUPAC name of 3-[4-[[1-(2-cyanocyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile (CID 67256302) is 3-[4-[[1-(2-cyanocyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile.
What is the SMILES notation for 3-[4-[[1-(2-cyanocyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile?
The canonical SMILES for 3-[4-[[1-(2-cyanocyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile is N#Cc1ccc2ncc(-c3nccc(NC4CCCN(C(=O)C5CC5C#N)C4)n3)n2c1.
What is the InChIKey of 3-[4-[[1-(2-cyanocyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile?
The InChIKey is OGDDNFKVBNCMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N8O/c23-9-14-3-4-20-26-11-18(30(20)12-14)21-25-6-5-19(28-21)27-16-2-1-7-29(13-16)22(31)17-8-15(17)10-24/h3-6,11-12,15-17H,1-2,7-8,13H2,(H,25,27,28).
What are the key properties of 3-[4-[[1-(2-cyanocyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile?
3-[4-[[1-(2-cyanocyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile has a molecular weight of 412.46 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[1-(2-cyanocyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile is sourced from PubChem (CID 67256302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).