(4S)-5-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid

C17H16N6O2 — CID 95897904

IUPAC(4S)-5-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid
SMILESO=C(O)[C@@H]1c2nc[nH]c2CCN1Cc1cnc(-c2ccccn2)nc1
InChIInChI=1S/C17H16N6O2/c24-17(25)15-14-12(21-10-22-14)4-6-23(15)9-11-7-19-16(20-8-11)13-3-1-2-5-18-13/h1-3,5,7-8,10,15H,4,6,9H2,(H,21,22)(H,24,25)/t15-/m0/s1
InChIKeyMZBCVOZVYRGFEB-HNNXBMFYSA-N
MW336.36 g/mol
LogP1.45
Rot. Bonds4

About (4S)-5-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid

(4S)-5-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid (PubChem CID 95897904) has the molecular formula C17H16N6O2 and a molecular weight of 336.36 g/mol. Its IUPAC name is (4S)-5-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-5-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid
PubChem CID95897904
Molecular FormulaC17H16N6O2
Molecular Weight336.36 g/mol
Exact Mass336.13
IUPAC Name(4S)-5-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid
SMILESO=C(O)[C@@H]1c2nc[nH]c2CCN1Cc1cnc(-c2ccccn2)nc1
InChIInChI=1S/C17H16N6O2/c24-17(25)15-14-12(21-10-22-14)4-6-23(15)9-11-7-19-16(20-8-11)13-3-1-2-5-18-13/h1-3,5,7-8,10,15H,4,6,9H2,(H,21,22)(H,24,25)/t15-/m0/s1
InChIKeyMZBCVOZVYRGFEB-HNNXBMFYSA-N
XLogP1.45
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid?
The IUPAC name of (4S)-5-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid (CID 95897904) is (4S)-5-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid.
What is the SMILES notation for (4S)-5-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid?
The canonical SMILES for (4S)-5-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid is O=C(O)[C@@H]1c2nc[nH]c2CCN1Cc1cnc(-c2ccccn2)nc1.
What is the InChIKey of (4S)-5-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid?
The InChIKey is MZBCVOZVYRGFEB-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H16N6O2/c24-17(25)15-14-12(21-10-22-14)4-6-23(15)9-11-7-19-16(20-8-11)13-3-1-2-5-18-13/h1-3,5,7-8,10,15H,4,6,9H2,(H,21,22)(H,24,25)/t15-/m0/s1.
What are the key properties of (4S)-5-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid?
(4S)-5-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid has a molecular weight of 336.36 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid is sourced from PubChem (CID 95897904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).