2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]propan-1-amine

C22H22N4O — CID 145491812

IUPAC2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]propan-1-amine
SMILESCOc1ccccc1-c1[nH]nc2ncc(-c3cccc(C(C)CN)c3)cc12
InChIInChI=1S/C22H22N4O/c1-14(12-23)15-6-5-7-16(10-15)17-11-19-21(25-26-22(19)24-13-17)18-8-3-4-9-20(18)27-2/h3-11,13-14H,12,23H2,1-2H3,(H,24,25,26)
InChIKeyKYHUXELWCRTVIT-UHFFFAOYSA-N
MW358.45 g/mol
LogP4.36
Rot. Bonds5

About 2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]propan-1-amine

2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]propan-1-amine (PubChem CID 145491812) has the molecular formula C22H22N4O and a molecular weight of 358.45 g/mol. Its IUPAC name is 2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]propan-1-amine.

Molecular Properties

Compound Name2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]propan-1-amine
PubChem CID145491812
Molecular FormulaC22H22N4O
Molecular Weight358.45 g/mol
Exact Mass358.18
IUPAC Name2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]propan-1-amine
SMILESCOc1ccccc1-c1[nH]nc2ncc(-c3cccc(C(C)CN)c3)cc12
InChIInChI=1S/C22H22N4O/c1-14(12-23)15-6-5-7-16(10-15)17-11-19-21(25-26-22(19)24-13-17)18-8-3-4-9-20(18)27-2/h3-11,13-14H,12,23H2,1-2H3,(H,24,25,26)
InChIKeyKYHUXELWCRTVIT-UHFFFAOYSA-N
XLogP4.36
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]propan-1-amine?
The IUPAC name of 2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]propan-1-amine (CID 145491812) is 2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]propan-1-amine.
What is the SMILES notation for 2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]propan-1-amine?
The canonical SMILES for 2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]propan-1-amine is COc1ccccc1-c1[nH]nc2ncc(-c3cccc(C(C)CN)c3)cc12.
What is the InChIKey of 2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]propan-1-amine?
The InChIKey is KYHUXELWCRTVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O/c1-14(12-23)15-6-5-7-16(10-15)17-11-19-21(25-26-22(19)24-13-17)18-8-3-4-9-20(18)27-2/h3-11,13-14H,12,23H2,1-2H3,(H,24,25,26).
What are the key properties of 2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]propan-1-amine?
2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]propan-1-amine has a molecular weight of 358.45 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]propan-1-amine is sourced from PubChem (CID 145491812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).