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

C17H16N6S — CID 71138143

IUPAC4-N,4-N-dimethyl-1-N-(5-thiophen-3-yl-1H-pyrazolo[4,5-d]pyrimidin-7-yl)benzene-1,4-diamine
SMILESCN(C)c1ccc(Nc2nc(-c3ccsc3)nc3cn[nH]c23)cc1
InChIInChI=1S/C17H16N6S/c1-23(2)13-5-3-12(4-6-13)19-17-15-14(9-18-22-15)20-16(21-17)11-7-8-24-10-11/h3-10H,1-2H3,(H,18,22)(H,19,20,21)
InChIKeyPIPCJQVPYTYNKF-UHFFFAOYSA-N
MW336.42 g/mol
LogP3.89
Rot. Bonds4

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

4-N,4-N-dimethyl-1-N-(5-thiophen-3-yl-1H-pyrazolo[4,5-d]pyrimidin-7-yl)benzene-1,4-diamine (PubChem CID 71138143) has the molecular formula C17H16N6S and a molecular weight of 336.42 g/mol. Its IUPAC name is 4-N,4-N-dimethyl-1-N-(5-thiophen-3-yl-1H-pyrazolo[4,5-d]pyrimidin-7-yl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N,4-N-dimethyl-1-N-(5-thiophen-3-yl-1H-pyrazolo[4,5-d]pyrimidin-7-yl)benzene-1,4-diamine
PubChem CID71138143
Molecular FormulaC17H16N6S
Molecular Weight336.42 g/mol
Exact Mass336.12
IUPAC Name4-N,4-N-dimethyl-1-N-(5-thiophen-3-yl-1H-pyrazolo[4,5-d]pyrimidin-7-yl)benzene-1,4-diamine
SMILESCN(C)c1ccc(Nc2nc(-c3ccsc3)nc3cn[nH]c23)cc1
InChIInChI=1S/C17H16N6S/c1-23(2)13-5-3-12(4-6-13)19-17-15-14(9-18-22-15)20-16(21-17)11-7-8-24-10-11/h3-10H,1-2H3,(H,18,22)(H,19,20,21)
InChIKeyPIPCJQVPYTYNKF-UHFFFAOYSA-N
XLogP3.89
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2,3-dimethyl-4-N-(5-thiophen-3-yl-1H-pyrazolo[4,5-d]pyrimidin-7-yl)benzene-1,4-diamine
CID 154463433
N-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-4-yl-1H-pyrazolo[4,5-d]pyrimidin-7-amine
CID 71138076
4-[4-[methyl(propyl)amino]anilino]-2-phenyl-6H-pyrimido[4,5-d]pyridazin-5-one
CID 142449544
2-[4-(dimethylamino)phenyl]-N-(1H-indazol-5-yl)quinazolin-4-amine
CID 10156619
5-(4-methoxyphenyl)-N-(4-morpholin-4-ylphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine
CID 71138008
1-[4-[4-[[5-(furan-3-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 90104280
2-thiophen-3-yl-6H-pyrimido[4,5-d]pyridazin-5-one
CID 175947397
1-[4-[4-[[5-(1,3-thiazol-4-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 66574833
N-[4-(4-tert-butylpiperazin-1-yl)phenyl]-5-(4-methoxyphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine
CID 71138126
N-[3-[7-(3,4-dimethoxyanilino)-1H-pyrazolo[4,5-d]pyrimidin-5-yl]phenyl]methanesulfonamide
CID 71138114
N-(4-morpholin-4-ylphenyl)-5-(1,3-oxazol-4-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine
CID 118380597
2-methyl-4-[7-(4-morpholin-4-ylanilino)-1H-pyrazolo[4,5-d]pyrimidin-5-yl]benzoic acid
CID 118413153

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-dimethyl-1-N-(5-thiophen-3-yl-1H-pyrazolo[4,5-d]pyrimidin-7-yl)benzene-1,4-diamine?
The IUPAC name of 4-N,4-N-dimethyl-1-N-(5-thiophen-3-yl-1H-pyrazolo[4,5-d]pyrimidin-7-yl)benzene-1,4-diamine (CID 71138143) is 4-N,4-N-dimethyl-1-N-(5-thiophen-3-yl-1H-pyrazolo[4,5-d]pyrimidin-7-yl)benzene-1,4-diamine.
What is the SMILES notation for 4-N,4-N-dimethyl-1-N-(5-thiophen-3-yl-1H-pyrazolo[4,5-d]pyrimidin-7-yl)benzene-1,4-diamine?
The canonical SMILES for 4-N,4-N-dimethyl-1-N-(5-thiophen-3-yl-1H-pyrazolo[4,5-d]pyrimidin-7-yl)benzene-1,4-diamine is CN(C)c1ccc(Nc2nc(-c3ccsc3)nc3cn[nH]c23)cc1.
What is the InChIKey of 4-N,4-N-dimethyl-1-N-(5-thiophen-3-yl-1H-pyrazolo[4,5-d]pyrimidin-7-yl)benzene-1,4-diamine?
The InChIKey is PIPCJQVPYTYNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6S/c1-23(2)13-5-3-12(4-6-13)19-17-15-14(9-18-22-15)20-16(21-17)11-7-8-24-10-11/h3-10H,1-2H3,(H,18,22)(H,19,20,21).
What are the key properties of 4-N,4-N-dimethyl-1-N-(5-thiophen-3-yl-1H-pyrazolo[4,5-d]pyrimidin-7-yl)benzene-1,4-diamine?
4-N,4-N-dimethyl-1-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 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-dimethyl-1-N-(5-thiophen-3-yl-1H-pyrazolo[4,5-d]pyrimidin-7-yl)benzene-1,4-diamine is sourced from PubChem (CID 71138143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).