4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxamide

C20H19FN8O2 — CID 53260798

IUPAC4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxamide
SMILESN#CCC(=O)N1CCC[C@@H](Nc2nc(-c3cnc4ccc(F)cn34)ncc2C(N)=O)C1
InChIInChI=1S/C20H19FN8O2/c21-12-3-4-16-24-9-15(29(16)10-12)20-25-8-14(18(23)31)19(27-20)26-13-2-1-7-28(11-13)17(30)5-6-22/h3-4,8-10,13H,1-2,5,7,11H2,(H2,23,31)(H,25,26,27)/t13-/m1/s1
InChIKeyOASJZSFBNPKJQD-CYBMUJFWSA-N
MW422.42 g/mol
LogP1.35
Rot. Bonds5

About 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxamide

4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxamide (PubChem CID 53260798) has the molecular formula C20H19FN8O2 and a molecular weight of 422.42 g/mol. Its IUPAC name is 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxamide
PubChem CID53260798
Molecular FormulaC20H19FN8O2
Molecular Weight422.42 g/mol
Exact Mass422.16
IUPAC Name4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxamide
SMILESN#CCC(=O)N1CCC[C@@H](Nc2nc(-c3cnc4ccc(F)cn34)ncc2C(N)=O)C1
InChIInChI=1S/C20H19FN8O2/c21-12-3-4-16-24-9-15(29(16)10-12)20-25-8-14(18(23)31)19(27-20)26-13-2-1-7-28(11-13)17(30)5-6-22/h3-4,8-10,13H,1-2,5,7,11H2,(H2,23,31)(H,25,26,27)/t13-/m1/s1
InChIKeyOASJZSFBNPKJQD-CYBMUJFWSA-N
XLogP1.35
TPSA142.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxamide?
The IUPAC name of 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxamide (CID 53260798) is 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxamide?
The canonical SMILES for 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxamide is N#CCC(=O)N1CCC[C@@H](Nc2nc(-c3cnc4ccc(F)cn34)ncc2C(N)=O)C1.
What is the InChIKey of 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxamide?
The InChIKey is OASJZSFBNPKJQD-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H19FN8O2/c21-12-3-4-16-24-9-15(29(16)10-12)20-25-8-14(18(23)31)19(27-20)26-13-2-1-7-28(11-13)17(30)5-6-22/h3-4,8-10,13H,1-2,5,7,11H2,(H2,23,31)(H,25,26,27)/t13-/m1/s1.
What are the key properties of 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxamide?
4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxamide has a molecular weight of 422.42 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxamide is sourced from PubChem (CID 53260798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).