2-[2-[[(4,6-dimethyl-1H-pyrazolo[5,4-b]pyridin-3-yl)amino]methyl]phenoxy]acetic acid

C17H18N4O3 — CID 126469068

IUPAC2-[2-[[(4,6-dimethyl-1H-pyrazolo[5,4-b]pyridin-3-yl)amino]methyl]phenoxy]acetic acid
SMILESCc1cc(C)c2c(NCc3ccccc3OCC(=O)O)n[nH]c2n1
InChIInChI=1S/C17H18N4O3/c1-10-7-11(2)19-17-15(10)16(20-21-17)18-8-12-5-3-4-6-13(12)24-9-14(22)23/h3-7H,8-9H2,1-2H3,(H,22,23)(H2,18,19,20,21)
InChIKeyYVLGPOVZQSDFNP-UHFFFAOYSA-N
MW326.36 g/mol
LogP2.65
Rot. Bonds6

About 2-[2-[[(4,6-dimethyl-1H-pyrazolo[5,4-b]pyridin-3-yl)amino]methyl]phenoxy]acetic acid

2-[2-[[(4,6-dimethyl-1H-pyrazolo[5,4-b]pyridin-3-yl)amino]methyl]phenoxy]acetic acid (PubChem CID 126469068) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is 2-[2-[[(4,6-dimethyl-1H-pyrazolo[5,4-b]pyridin-3-yl)amino]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[(4,6-dimethyl-1H-pyrazolo[5,4-b]pyridin-3-yl)amino]methyl]phenoxy]acetic acid
PubChem CID126469068
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name2-[2-[[(4,6-dimethyl-1H-pyrazolo[5,4-b]pyridin-3-yl)amino]methyl]phenoxy]acetic acid
SMILESCc1cc(C)c2c(NCc3ccccc3OCC(=O)O)n[nH]c2n1
InChIInChI=1S/C17H18N4O3/c1-10-7-11(2)19-17-15(10)16(20-21-17)18-8-12-5-3-4-6-13(12)24-9-14(22)23/h3-7H,8-9H2,1-2H3,(H,22,23)(H2,18,19,20,21)
InChIKeyYVLGPOVZQSDFNP-UHFFFAOYSA-N
XLogP2.65
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(4,6-dimethyl-1H-pyrazolo[5,4-b]pyridin-3-yl)amino]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[[(4,6-dimethyl-1H-pyrazolo[5,4-b]pyridin-3-yl)amino]methyl]phenoxy]acetic acid (CID 126469068) is 2-[2-[[(4,6-dimethyl-1H-pyrazolo[5,4-b]pyridin-3-yl)amino]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[[(4,6-dimethyl-1H-pyrazolo[5,4-b]pyridin-3-yl)amino]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[[(4,6-dimethyl-1H-pyrazolo[5,4-b]pyridin-3-yl)amino]methyl]phenoxy]acetic acid is Cc1cc(C)c2c(NCc3ccccc3OCC(=O)O)n[nH]c2n1.
What is the InChIKey of 2-[2-[[(4,6-dimethyl-1H-pyrazolo[5,4-b]pyridin-3-yl)amino]methyl]phenoxy]acetic acid?
The InChIKey is YVLGPOVZQSDFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-10-7-11(2)19-17-15(10)16(20-21-17)18-8-12-5-3-4-6-13(12)24-9-14(22)23/h3-7H,8-9H2,1-2H3,(H,22,23)(H2,18,19,20,21).
What are the key properties of 2-[2-[[(4,6-dimethyl-1H-pyrazolo[5,4-b]pyridin-3-yl)amino]methyl]phenoxy]acetic acid?
2-[2-[[(4,6-dimethyl-1H-pyrazolo[5,4-b]pyridin-3-yl)amino]methyl]phenoxy]acetic acid has a molecular weight of 326.36 g/mol, XLogP of 2.65, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(4,6-dimethyl-1H-pyrazolo[5,4-b]pyridin-3-yl)amino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 126469068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).