(3S)-2-butyl-3-[[2-(6-cyanoimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylic acid

C22H25N7O2 — CID 67241136

IUPAC(3S)-2-butyl-3-[[2-(6-cyanoimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylic acid
SMILESCCCCC1[C@@H](Nc2ccnc(-c3cnc4ccc(C#N)cn34)n2)CCCN1C(=O)O
InChIInChI=1S/C22H25N7O2/c1-2-3-6-17-16(5-4-11-28(17)22(30)31)26-19-9-10-24-21(27-19)18-13-25-20-8-7-15(12-23)14-29(18)20/h7-10,13-14,16-17H,2-6,11H2,1H3,(H,30,31)(H,24,26,27)/t16-,17?/m0/s1
InChIKeyXUBDBUYMGIQVJF-BHWOMJMDSA-N
MW419.49 g/mol
LogP3.78
Rot. Bonds6

About (3S)-2-butyl-3-[[2-(6-cyanoimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylic acid

(3S)-2-butyl-3-[[2-(6-cyanoimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylic acid (PubChem CID 67241136) has the molecular formula C22H25N7O2 and a molecular weight of 419.49 g/mol. Its IUPAC name is (3S)-2-butyl-3-[[2-(6-cyanoimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-butyl-3-[[2-(6-cyanoimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylic acid
PubChem CID67241136
Molecular FormulaC22H25N7O2
Molecular Weight419.49 g/mol
Exact Mass419.21
IUPAC Name(3S)-2-butyl-3-[[2-(6-cyanoimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylic acid
SMILESCCCCC1[C@@H](Nc2ccnc(-c3cnc4ccc(C#N)cn34)n2)CCCN1C(=O)O
InChIInChI=1S/C22H25N7O2/c1-2-3-6-17-16(5-4-11-28(17)22(30)31)26-19-9-10-24-21(27-19)18-13-25-20-8-7-15(12-23)14-29(18)20/h7-10,13-14,16-17H,2-6,11H2,1H3,(H,30,31)(H,24,26,27)/t16-,17?/m0/s1
InChIKeyXUBDBUYMGIQVJF-BHWOMJMDSA-N
XLogP3.78
TPSA119.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-butyl-3-[[2-(6-cyanoimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylic acid?
The IUPAC name of (3S)-2-butyl-3-[[2-(6-cyanoimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylic acid (CID 67241136) is (3S)-2-butyl-3-[[2-(6-cyanoimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3S)-2-butyl-3-[[2-(6-cyanoimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for (3S)-2-butyl-3-[[2-(6-cyanoimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylic acid is CCCCC1[C@@H](Nc2ccnc(-c3cnc4ccc(C#N)cn34)n2)CCCN1C(=O)O.
What is the InChIKey of (3S)-2-butyl-3-[[2-(6-cyanoimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylic acid?
The InChIKey is XUBDBUYMGIQVJF-BHWOMJMDSA-N. The full InChI is InChI=1S/C22H25N7O2/c1-2-3-6-17-16(5-4-11-28(17)22(30)31)26-19-9-10-24-21(27-19)18-13-25-20-8-7-15(12-23)14-29(18)20/h7-10,13-14,16-17H,2-6,11H2,1H3,(H,30,31)(H,24,26,27)/t16-,17?/m0/s1.
What are the key properties of (3S)-2-butyl-3-[[2-(6-cyanoimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylic acid?
(3S)-2-butyl-3-[[2-(6-cyanoimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 419.49 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-butyl-3-[[2-(6-cyanoimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 67241136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).