2-[2-[2-(pyridin-3-ylamino)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid

C17H16N6O2 — CID 70770241

IUPAC2-[2-[2-(pyridin-3-ylamino)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2ccnc(NCCNc3cccnc3)n2)c1
InChIInChI=1S/C17H16N6O2/c24-16(25)12-3-6-20-15(10-12)14-4-7-21-17(23-14)22-9-8-19-13-2-1-5-18-11-13/h1-7,10-11,19H,8-9H2,(H,24,25)(H,21,22,23)
InChIKeyBIPPVJAFGYHBMY-UHFFFAOYSA-N
MW336.36 g/mol
LogP2.16
Rot. Bonds7

About 2-[2-[2-(pyridin-3-ylamino)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid

2-[2-[2-(pyridin-3-ylamino)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid (PubChem CID 70770241) has the molecular formula C17H16N6O2 and a molecular weight of 336.36 g/mol. Its IUPAC name is 2-[2-[2-(pyridin-3-ylamino)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[2-(pyridin-3-ylamino)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid
PubChem CID70770241
Molecular FormulaC17H16N6O2
Molecular Weight336.36 g/mol
Exact Mass336.13
IUPAC Name2-[2-[2-(pyridin-3-ylamino)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2ccnc(NCCNc3cccnc3)n2)c1
InChIInChI=1S/C17H16N6O2/c24-16(25)12-3-6-20-15(10-12)14-4-7-21-17(23-14)22-9-8-19-13-2-1-5-18-11-13/h1-7,10-11,19H,8-9H2,(H,24,25)(H,21,22,23)
InChIKeyBIPPVJAFGYHBMY-UHFFFAOYSA-N
XLogP2.16
TPSA112.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-(dimethylsulfamoyl)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid
CID 70742287
4-[2-[(4-pyridin-3-ylpyrimidin-2-yl)amino]ethyl]benzoic acid
CID 174551670
2-[2-[2-(5-methylfuran-2-yl)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid
CID 70743386
2-[2-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid
CID 70741018
2-[2-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid
CID 70748491
2-[2-[(2-phenyl-1,3-oxazol-4-yl)methylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid
CID 70716417
2-[2-[[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid
CID 95868518
4-[(4-pyrazin-2-ylpyrimidin-2-yl)amino]benzoic acid
CID 68850820
2-(pyridin-3-ylmethylamino)pyridine-4-carboxylic acid
CID 29037275
2-[2-[2-(4-ethyl-1,2,4-triazol-3-yl)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid
CID 70780330
2-[2-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylamino)pyrimidin-4-yl]pyridine-4-carboxylic acid
CID 70739740
benzene-1,3-dicarboxylic acid;N-methylpyridin-3-amine;hydrochloride
CID 174581600

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(pyridin-3-ylamino)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[2-[2-(pyridin-3-ylamino)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid (CID 70770241) is 2-[2-[2-(pyridin-3-ylamino)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[2-[2-(pyridin-3-ylamino)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[2-[2-(pyridin-3-ylamino)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(-c2ccnc(NCCNc3cccnc3)n2)c1.
What is the InChIKey of 2-[2-[2-(pyridin-3-ylamino)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid?
The InChIKey is BIPPVJAFGYHBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O2/c24-16(25)12-3-6-20-15(10-12)14-4-7-21-17(23-14)22-9-8-19-13-2-1-5-18-11-13/h1-7,10-11,19H,8-9H2,(H,24,25)(H,21,22,23).
What are the key properties of 2-[2-[2-(pyridin-3-ylamino)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid?
2-[2-[2-(pyridin-3-ylamino)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid has a molecular weight of 336.36 g/mol, XLogP of 2.16, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(pyridin-3-ylamino)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 70770241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).