2-[2-[methyl-[3-(1-methylpyrazol-4-yl)propyl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid

C18H20N6O2 — CID 70707220

IUPAC2-[2-[methyl-[3-(1-methylpyrazol-4-yl)propyl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid
SMILESCN(CCCc1cnn(C)c1)c1nccc(-c2cc(C(=O)O)ccn2)n1
InChIInChI=1S/C18H20N6O2/c1-23(9-3-4-13-11-21-24(2)12-13)18-20-8-6-15(22-18)16-10-14(17(25)26)5-7-19-16/h5-8,10-12H,3-4,9H2,1-2H3,(H,25,26)
InChIKeyYKFSEIBPINXFNY-UHFFFAOYSA-N
MW352.40 g/mol
LogP2.04
Rot. Bonds7

About 2-[2-[methyl-[3-(1-methylpyrazol-4-yl)propyl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid

2-[2-[methyl-[3-(1-methylpyrazol-4-yl)propyl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid (PubChem CID 70707220) has the molecular formula C18H20N6O2 and a molecular weight of 352.40 g/mol. Its IUPAC name is 2-[2-[methyl-[3-(1-methylpyrazol-4-yl)propyl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[methyl-[3-(1-methylpyrazol-4-yl)propyl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid
PubChem CID70707220
Molecular FormulaC18H20N6O2
Molecular Weight352.40 g/mol
Exact Mass352.16
IUPAC Name2-[2-[methyl-[3-(1-methylpyrazol-4-yl)propyl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid
SMILESCN(CCCc1cnn(C)c1)c1nccc(-c2cc(C(=O)O)ccn2)n1
InChIInChI=1S/C18H20N6O2/c1-23(9-3-4-13-11-21-24(2)12-13)18-20-8-6-15(22-18)16-10-14(17(25)26)5-7-19-16/h5-8,10-12H,3-4,9H2,1-2H3,(H,25,26)
InChIKeyYKFSEIBPINXFNY-UHFFFAOYSA-N
XLogP2.04
TPSA97.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[methyl-[3-(1-methylpyrazol-4-yl)propyl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[2-[methyl-[3-(1-methylpyrazol-4-yl)propyl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid (CID 70707220) is 2-[2-[methyl-[3-(1-methylpyrazol-4-yl)propyl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[2-[methyl-[3-(1-methylpyrazol-4-yl)propyl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[2-[methyl-[3-(1-methylpyrazol-4-yl)propyl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid is CN(CCCc1cnn(C)c1)c1nccc(-c2cc(C(=O)O)ccn2)n1.
What is the InChIKey of 2-[2-[methyl-[3-(1-methylpyrazol-4-yl)propyl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid?
The InChIKey is YKFSEIBPINXFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O2/c1-23(9-3-4-13-11-21-24(2)12-13)18-20-8-6-15(22-18)16-10-14(17(25)26)5-7-19-16/h5-8,10-12H,3-4,9H2,1-2H3,(H,25,26).
What are the key properties of 2-[2-[methyl-[3-(1-methylpyrazol-4-yl)propyl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid?
2-[2-[methyl-[3-(1-methylpyrazol-4-yl)propyl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid has a molecular weight of 352.40 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[methyl-[3-(1-methylpyrazol-4-yl)propyl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 70707220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).