3-[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]-methylamino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile

C21H20N8O — CID 53253055

IUPAC3-[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]-methylamino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile
SMILESCN(c1ccnc(-c2cnc3ccc(C#N)cn23)n1)[C@@H]1CCCN(C(=O)CC#N)C1
InChIInChI=1S/C21H20N8O/c1-27(16-3-2-10-28(14-16)20(30)6-8-22)19-7-9-24-21(26-19)17-12-25-18-5-4-15(11-23)13-29(17)18/h4-5,7,9,12-13,16H,2-3,6,10,14H2,1H3/t16-/m1/s1
InChIKeyHJOPEEWWXLFUMM-MRXNPFEDSA-N
MW400.45 g/mol
LogP2.00
Rot. Bonds4

About 3-[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]-methylamino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile

3-[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]-methylamino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile (PubChem CID 53253055) has the molecular formula C21H20N8O and a molecular weight of 400.45 g/mol. Its IUPAC name is 3-[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]-methylamino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile.

Molecular Properties

Compound Name3-[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]-methylamino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile
PubChem CID53253055
Molecular FormulaC21H20N8O
Molecular Weight400.45 g/mol
Exact Mass400.18
IUPAC Name3-[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]-methylamino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile
SMILESCN(c1ccnc(-c2cnc3ccc(C#N)cn23)n1)[C@@H]1CCCN(C(=O)CC#N)C1
InChIInChI=1S/C21H20N8O/c1-27(16-3-2-10-28(14-16)20(30)6-8-22)19-7-9-24-21(26-19)17-12-25-18-5-4-15(11-23)13-29(17)18/h4-5,7,9,12-13,16H,2-3,6,10,14H2,1H3/t16-/m1/s1
InChIKeyHJOPEEWWXLFUMM-MRXNPFEDSA-N
XLogP2.00
TPSA114.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(3R)-3-[[2-(6-cyanoimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]-N,N-dimethylpiperidine-1-carboxamide
CID 53253012
3-[(3R)-3-[[6-(dimethylamino)-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 67254913
tert-butyl (3S)-3-[[2-(6-cyanoimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 67241993
3-[4-[[(3R)-1-(5-cyanopyridine-2-carbonyl)piperidin-3-yl]amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile
CID 53253010
3-[4-[[1-(2-cyanocyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile
CID 67256302
(3S)-2-butyl-3-[[2-(6-cyanoimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylic acid
CID 67241136
6-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-4-carbonitrile
CID 67256309
3-[(3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-methoxypyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 67257424
3-[(3R)-3-[[5-cyclopropyl-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 67257264
3-[(3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-methylpyrimidin-4-yl]methyl]pyrrolidin-1-yl]-3-oxopropanenitrile
CID 157197533
butyl 3-[[2-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate
CID 142790961
3-[3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-piperazin-1-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 67254760

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]-methylamino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile?
The IUPAC name of 3-[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]-methylamino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile (CID 53253055) is 3-[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]-methylamino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile.
What is the SMILES notation for 3-[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]-methylamino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile?
The canonical SMILES for 3-[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]-methylamino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile is CN(c1ccnc(-c2cnc3ccc(C#N)cn23)n1)[C@@H]1CCCN(C(=O)CC#N)C1.
What is the InChIKey of 3-[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]-methylamino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile?
The InChIKey is HJOPEEWWXLFUMM-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H20N8O/c1-27(16-3-2-10-28(14-16)20(30)6-8-22)19-7-9-24-21(26-19)17-12-25-18-5-4-15(11-23)13-29(17)18/h4-5,7,9,12-13,16H,2-3,6,10,14H2,1H3/t16-/m1/s1.
What are the key properties of 3-[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]-methylamino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile?
3-[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]-methylamino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile has a molecular weight of 400.45 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]-methylamino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile is sourced from PubChem (CID 53253055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).