2-[2-[3-(3-hydroxypiperidin-1-yl)propylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid

C18H23N5O3 — CID 70784575

IUPAC2-[2-[3-(3-hydroxypiperidin-1-yl)propylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2ccnc(NCCCN3CCCC(O)C3)n2)c1
InChIInChI=1S/C18H23N5O3/c24-14-3-1-9-23(12-14)10-2-6-20-18-21-8-5-15(22-18)16-11-13(17(25)26)4-7-19-16/h4-5,7-8,11,14,24H,1-3,6,9-10,12H2,(H,25,26)(H,20,21,22)
InChIKeyGTLWPOLEIUSFQM-UHFFFAOYSA-N
MW357.41 g/mol
LogP1.50
Rot. Bonds7

About 2-[2-[3-(3-hydroxypiperidin-1-yl)propylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid

2-[2-[3-(3-hydroxypiperidin-1-yl)propylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid (PubChem CID 70784575) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is 2-[2-[3-(3-hydroxypiperidin-1-yl)propylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[3-(3-hydroxypiperidin-1-yl)propylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid
PubChem CID70784575
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name2-[2-[3-(3-hydroxypiperidin-1-yl)propylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2ccnc(NCCCN3CCCC(O)C3)n2)c1
InChIInChI=1S/C18H23N5O3/c24-14-3-1-9-23(12-14)10-2-6-20-18-21-8-5-15(22-18)16-11-13(17(25)26)4-7-19-16/h4-5,7-8,11,14,24H,1-3,6,9-10,12H2,(H,25,26)(H,20,21,22)
InChIKeyGTLWPOLEIUSFQM-UHFFFAOYSA-N
XLogP1.50
TPSA111.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.50
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(3-hydroxypiperidin-1-yl)propylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[2-[3-(3-hydroxypiperidin-1-yl)propylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid (CID 70784575) is 2-[2-[3-(3-hydroxypiperidin-1-yl)propylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[2-[3-(3-hydroxypiperidin-1-yl)propylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[2-[3-(3-hydroxypiperidin-1-yl)propylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(-c2ccnc(NCCCN3CCCC(O)C3)n2)c1.
What is the InChIKey of 2-[2-[3-(3-hydroxypiperidin-1-yl)propylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid?
The InChIKey is GTLWPOLEIUSFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3/c24-14-3-1-9-23(12-14)10-2-6-20-18-21-8-5-15(22-18)16-11-13(17(25)26)4-7-19-16/h4-5,7-8,11,14,24H,1-3,6,9-10,12H2,(H,25,26)(H,20,21,22).
What are the key properties of 2-[2-[3-(3-hydroxypiperidin-1-yl)propylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid?
2-[2-[3-(3-hydroxypiperidin-1-yl)propylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid has a molecular weight of 357.41 g/mol, XLogP of 1.50, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(3-hydroxypiperidin-1-yl)propylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 70784575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).