1-(2,5-dimethylthiophen-3-yl)-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine

C16H20N4S — CID 53499192

IUPAC1-(2,5-dimethylthiophen-3-yl)-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine
SMILESCc1cc(C(C)NCc2cnc3n[nH]c(C)c3c2)c(C)s1
InChIInChI=1S/C16H20N4S/c1-9-5-14(12(4)21-9)10(2)17-7-13-6-15-11(3)19-20-16(15)18-8-13/h5-6,8,10,17H,7H2,1-4H3,(H,18,19,20)
InChIKeyKMLQOSMYZLJILO-UHFFFAOYSA-N
MW300.43 g/mol
LogP3.80
Rot. Bonds4

About 1-(2,5-dimethylthiophen-3-yl)-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine

1-(2,5-dimethylthiophen-3-yl)-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine (PubChem CID 53499192) has the molecular formula C16H20N4S and a molecular weight of 300.43 g/mol. Its IUPAC name is 1-(2,5-dimethylthiophen-3-yl)-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine.

Molecular Properties

Compound Name1-(2,5-dimethylthiophen-3-yl)-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine
PubChem CID53499192
Molecular FormulaC16H20N4S
Molecular Weight300.43 g/mol
Exact Mass300.14
IUPAC Name1-(2,5-dimethylthiophen-3-yl)-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine
SMILESCc1cc(C(C)NCc2cnc3n[nH]c(C)c3c2)c(C)s1
InChIInChI=1S/C16H20N4S/c1-9-5-14(12(4)21-9)10(2)17-7-13-6-15-11(3)19-20-16(15)18-8-13/h5-6,8,10,17H,7H2,1-4H3,(H,18,19,20)
InChIKeyKMLQOSMYZLJILO-UHFFFAOYSA-N
XLogP3.80
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylthiophen-3-yl)-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine?
The IUPAC name of 1-(2,5-dimethylthiophen-3-yl)-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine (CID 53499192) is 1-(2,5-dimethylthiophen-3-yl)-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine.
What is the SMILES notation for 1-(2,5-dimethylthiophen-3-yl)-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine?
The canonical SMILES for 1-(2,5-dimethylthiophen-3-yl)-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine is Cc1cc(C(C)NCc2cnc3n[nH]c(C)c3c2)c(C)s1.
What is the InChIKey of 1-(2,5-dimethylthiophen-3-yl)-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine?
The InChIKey is KMLQOSMYZLJILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4S/c1-9-5-14(12(4)21-9)10(2)17-7-13-6-15-11(3)19-20-16(15)18-8-13/h5-6,8,10,17H,7H2,1-4H3,(H,18,19,20).
What are the key properties of 1-(2,5-dimethylthiophen-3-yl)-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine?
1-(2,5-dimethylthiophen-3-yl)-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine has a molecular weight of 300.43 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylthiophen-3-yl)-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine is sourced from PubChem (CID 53499192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).