2,3-dimethyl-4-N-(5-thiophen-3-yl-1H-pyrazolo[4,5-d]pyrimidin-7-yl)benzene-1,4-diamine

C17H16N6S — CID 154463433

IUPAC2,3-dimethyl-4-N-(5-thiophen-3-yl-1H-pyrazolo[4,5-d]pyrimidin-7-yl)benzene-1,4-diamine
SMILESCc1c(N)ccc(Nc2nc(-c3ccsc3)nc3cn[nH]c23)c1C
InChIInChI=1S/C17H16N6S/c1-9-10(2)13(4-3-12(9)18)20-17-15-14(7-19-23-15)21-16(22-17)11-5-6-24-8-11/h3-8H,18H2,1-2H3,(H,19,23)(H,20,21,22)
InChIKeyKLUOUKFMYFDFMM-UHFFFAOYSA-N
MW336.42 g/mol
LogP4.02
Rot. Bonds3

About 2,3-dimethyl-4-N-(5-thiophen-3-yl-1H-pyrazolo[4,5-d]pyrimidin-7-yl)benzene-1,4-diamine

2,3-dimethyl-4-N-(5-thiophen-3-yl-1H-pyrazolo[4,5-d]pyrimidin-7-yl)benzene-1,4-diamine (PubChem CID 154463433) has the molecular formula C17H16N6S and a molecular weight of 336.42 g/mol. Its IUPAC name is 2,3-dimethyl-4-N-(5-thiophen-3-yl-1H-pyrazolo[4,5-d]pyrimidin-7-yl)benzene-1,4-diamine.

Molecular Properties

Compound Name2,3-dimethyl-4-N-(5-thiophen-3-yl-1H-pyrazolo[4,5-d]pyrimidin-7-yl)benzene-1,4-diamine
PubChem CID154463433
Molecular FormulaC17H16N6S
Molecular Weight336.42 g/mol
Exact Mass336.12
IUPAC Name2,3-dimethyl-4-N-(5-thiophen-3-yl-1H-pyrazolo[4,5-d]pyrimidin-7-yl)benzene-1,4-diamine
SMILESCc1c(N)ccc(Nc2nc(-c3ccsc3)nc3cn[nH]c23)c1C
InChIInChI=1S/C17H16N6S/c1-9-10(2)13(4-3-12(9)18)20-17-15-14(7-19-23-15)21-16(22-17)11-5-6-24-8-11/h3-8H,18H2,1-2H3,(H,19,23)(H,20,21,22)
InChIKeyKLUOUKFMYFDFMM-UHFFFAOYSA-N
XLogP4.02
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-N-(5-thiophen-3-yl-1H-pyrazolo[4,5-d]pyrimidin-7-yl)benzene-1,4-diamine?
The IUPAC name of 2,3-dimethyl-4-N-(5-thiophen-3-yl-1H-pyrazolo[4,5-d]pyrimidin-7-yl)benzene-1,4-diamine (CID 154463433) is 2,3-dimethyl-4-N-(5-thiophen-3-yl-1H-pyrazolo[4,5-d]pyrimidin-7-yl)benzene-1,4-diamine.
What is the SMILES notation for 2,3-dimethyl-4-N-(5-thiophen-3-yl-1H-pyrazolo[4,5-d]pyrimidin-7-yl)benzene-1,4-diamine?
The canonical SMILES for 2,3-dimethyl-4-N-(5-thiophen-3-yl-1H-pyrazolo[4,5-d]pyrimidin-7-yl)benzene-1,4-diamine is Cc1c(N)ccc(Nc2nc(-c3ccsc3)nc3cn[nH]c23)c1C.
What is the InChIKey of 2,3-dimethyl-4-N-(5-thiophen-3-yl-1H-pyrazolo[4,5-d]pyrimidin-7-yl)benzene-1,4-diamine?
The InChIKey is KLUOUKFMYFDFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6S/c1-9-10(2)13(4-3-12(9)18)20-17-15-14(7-19-23-15)21-16(22-17)11-5-6-24-8-11/h3-8H,18H2,1-2H3,(H,19,23)(H,20,21,22).
What are the key properties of 2,3-dimethyl-4-N-(5-thiophen-3-yl-1H-pyrazolo[4,5-d]pyrimidin-7-yl)benzene-1,4-diamine?
2,3-dimethyl-4-N-(5-thiophen-3-yl-1H-pyrazolo[4,5-d]pyrimidin-7-yl)benzene-1,4-diamine has a molecular weight of 336.42 g/mol, XLogP of 4.02, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-N-(5-thiophen-3-yl-1H-pyrazolo[4,5-d]pyrimidin-7-yl)benzene-1,4-diamine is sourced from PubChem (CID 154463433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).