2-[3-(3-chloro-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-2-methylbutan-1-amine

C17H19ClN4 — CID 42633778

IUPAC2-[3-(3-chloro-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-2-methylbutan-1-amine
SMILESCCC(C)(CN)c1cccc(-c2ccnc3n[nH]c(Cl)c23)c1
InChIInChI=1S/C17H19ClN4/c1-3-17(2,10-19)12-6-4-5-11(9-12)13-7-8-20-16-14(13)15(18)21-22-16/h4-9H,3,10,19H2,1-2H3,(H,20,21,22)
InChIKeyWOYVNPWMXAUALO-UHFFFAOYSA-N
MW314.82 g/mol
LogP3.90
Rot. Bonds4

About 2-[3-(3-chloro-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-2-methylbutan-1-amine

2-[3-(3-chloro-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-2-methylbutan-1-amine (PubChem CID 42633778) has the molecular formula C17H19ClN4 and a molecular weight of 314.82 g/mol. Its IUPAC name is 2-[3-(3-chloro-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-2-methylbutan-1-amine.

Molecular Properties

Compound Name2-[3-(3-chloro-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-2-methylbutan-1-amine
PubChem CID42633778
Molecular FormulaC17H19ClN4
Molecular Weight314.82 g/mol
Exact Mass314.13
IUPAC Name2-[3-(3-chloro-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-2-methylbutan-1-amine
SMILESCCC(C)(CN)c1cccc(-c2ccnc3n[nH]c(Cl)c23)c1
InChIInChI=1S/C17H19ClN4/c1-3-17(2,10-19)12-6-4-5-11(9-12)13-7-8-20-16-14(13)15(18)21-22-16/h4-9H,3,10,19H2,1-2H3,(H,20,21,22)
InChIKeyWOYVNPWMXAUALO-UHFFFAOYSA-N
XLogP3.90
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.82
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chloro-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-2-methylbutan-1-amine?
The IUPAC name of 2-[3-(3-chloro-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-2-methylbutan-1-amine (CID 42633778) is 2-[3-(3-chloro-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-2-methylbutan-1-amine.
What is the SMILES notation for 2-[3-(3-chloro-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-2-methylbutan-1-amine?
The canonical SMILES for 2-[3-(3-chloro-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-2-methylbutan-1-amine is CCC(C)(CN)c1cccc(-c2ccnc3n[nH]c(Cl)c23)c1.
What is the InChIKey of 2-[3-(3-chloro-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-2-methylbutan-1-amine?
The InChIKey is WOYVNPWMXAUALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4/c1-3-17(2,10-19)12-6-4-5-11(9-12)13-7-8-20-16-14(13)15(18)21-22-16/h4-9H,3,10,19H2,1-2H3,(H,20,21,22).
What are the key properties of 2-[3-(3-chloro-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-2-methylbutan-1-amine?
2-[3-(3-chloro-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-2-methylbutan-1-amine has a molecular weight of 314.82 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chloro-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-2-methylbutan-1-amine is sourced from PubChem (CID 42633778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).