6-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-4-carbonitrile

C20H17FN8O — CID 67256309

IUPAC6-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-4-carbonitrile
SMILESN#CCC(=O)N1CCCC(Nc2cc(C#N)nc(-c3cnc4ccc(F)cn34)n2)C1
InChIInChI=1S/C20H17FN8O/c21-13-3-4-18-24-10-16(29(18)11-13)20-26-15(9-23)8-17(27-20)25-14-2-1-7-28(12-14)19(30)5-6-22/h3-4,8,10-11,14H,1-2,5,7,12H2,(H,25,26,27)
InChIKeyQUMMJBNXCOPULT-UHFFFAOYSA-N
MW404.41 g/mol
LogP2.12
Rot. Bonds4

About 6-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-4-carbonitrile

6-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-4-carbonitrile (PubChem CID 67256309) has the molecular formula C20H17FN8O and a molecular weight of 404.41 g/mol. Its IUPAC name is 6-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name6-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-4-carbonitrile
PubChem CID67256309
Molecular FormulaC20H17FN8O
Molecular Weight404.41 g/mol
Exact Mass404.15
IUPAC Name6-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-4-carbonitrile
SMILESN#CCC(=O)N1CCCC(Nc2cc(C#N)nc(-c3cnc4ccc(F)cn34)n2)C1
InChIInChI=1S/C20H17FN8O/c21-13-3-4-18-24-10-16(29(18)11-13)20-26-15(9-23)8-17(27-20)25-14-2-1-7-28(12-14)19(30)5-6-22/h3-4,8,10-11,14H,1-2,5,7,12H2,(H,25,26,27)
InChIKeyQUMMJBNXCOPULT-UHFFFAOYSA-N
XLogP2.12
TPSA123.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-4-carbonitrile?
The IUPAC name of 6-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-4-carbonitrile (CID 67256309) is 6-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-4-carbonitrile.
What is the SMILES notation for 6-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-4-carbonitrile?
The canonical SMILES for 6-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-4-carbonitrile is N#CCC(=O)N1CCCC(Nc2cc(C#N)nc(-c3cnc4ccc(F)cn34)n2)C1.
What is the InChIKey of 6-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-4-carbonitrile?
The InChIKey is QUMMJBNXCOPULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN8O/c21-13-3-4-18-24-10-16(29(18)11-13)20-26-15(9-23)8-17(27-20)25-14-2-1-7-28(12-14)19(30)5-6-22/h3-4,8,10-11,14H,1-2,5,7,12H2,(H,25,26,27).
What are the key properties of 6-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-4-carbonitrile?
6-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-4-carbonitrile has a molecular weight of 404.41 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-4-carbonitrile is sourced from PubChem (CID 67256309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).