2-[2-[(1-ethylindazol-3-yl)methylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid

C20H18N6O2 — CID 70720732

IUPAC2-[2-[(1-ethylindazol-3-yl)methylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid
SMILESCCn1nc(CNc2nccc(-c3cc(C(=O)O)ccn3)n2)c2ccccc21
InChIInChI=1S/C20H18N6O2/c1-2-26-18-6-4-3-5-14(18)17(25-26)12-23-20-22-10-8-15(24-20)16-11-13(19(27)28)7-9-21-16/h3-11H,2,12H2,1H3,(H,27,28)(H,22,23,24)
InChIKeyKBLGUUFMYWHLKD-UHFFFAOYSA-N
MW374.40 g/mol
LogP3.22
Rot. Bonds6

About 2-[2-[(1-ethylindazol-3-yl)methylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid

2-[2-[(1-ethylindazol-3-yl)methylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid (PubChem CID 70720732) has the molecular formula C20H18N6O2 and a molecular weight of 374.40 g/mol. Its IUPAC name is 2-[2-[(1-ethylindazol-3-yl)methylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(1-ethylindazol-3-yl)methylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid
PubChem CID70720732
Molecular FormulaC20H18N6O2
Molecular Weight374.40 g/mol
Exact Mass374.15
IUPAC Name2-[2-[(1-ethylindazol-3-yl)methylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid
SMILESCCn1nc(CNc2nccc(-c3cc(C(=O)O)ccn3)n2)c2ccccc21
InChIInChI=1S/C20H18N6O2/c1-2-26-18-6-4-3-5-14(18)17(25-26)12-23-20-22-10-8-15(24-20)16-11-13(19(27)28)7-9-21-16/h3-11H,2,12H2,1H3,(H,27,28)(H,22,23,24)
InChIKeyKBLGUUFMYWHLKD-UHFFFAOYSA-N
XLogP3.22
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1-ethylindazol-3-yl)methylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[2-[(1-ethylindazol-3-yl)methylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid (CID 70720732) is 2-[2-[(1-ethylindazol-3-yl)methylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[2-[(1-ethylindazol-3-yl)methylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[2-[(1-ethylindazol-3-yl)methylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid is CCn1nc(CNc2nccc(-c3cc(C(=O)O)ccn3)n2)c2ccccc21.
What is the InChIKey of 2-[2-[(1-ethylindazol-3-yl)methylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid?
The InChIKey is KBLGUUFMYWHLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O2/c1-2-26-18-6-4-3-5-14(18)17(25-26)12-23-20-22-10-8-15(24-20)16-11-13(19(27)28)7-9-21-16/h3-11H,2,12H2,1H3,(H,27,28)(H,22,23,24).
What are the key properties of 2-[2-[(1-ethylindazol-3-yl)methylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid?
2-[2-[(1-ethylindazol-3-yl)methylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid has a molecular weight of 374.40 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1-ethylindazol-3-yl)methylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 70720732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).