N'-(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)ethane-1,2-diamine

C8H11BrN6 — CID 50989011

IUPACN'-(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)ethane-1,2-diamine
SMILESCn1nc(Br)c2c(NCCN)ncnc21
InChIInChI=1S/C8H11BrN6/c1-15-8-5(6(9)14-15)7(11-3-2-10)12-4-13-8/h4H,2-3,10H2,1H3,(H,11,12,13)
InChIKeyGTLPCRGOMMWTKG-UHFFFAOYSA-N
MW271.12 g/mol
LogP0.50
Rot. Bonds3

About N'-(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)ethane-1,2-diamine

N'-(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)ethane-1,2-diamine (PubChem CID 50989011) has the molecular formula C8H11BrN6 and a molecular weight of 271.12 g/mol. Its IUPAC name is N'-(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)ethane-1,2-diamine
PubChem CID50989011
Molecular FormulaC8H11BrN6
Molecular Weight271.12 g/mol
Exact Mass270.02
IUPAC NameN'-(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)ethane-1,2-diamine
SMILESCn1nc(Br)c2c(NCCN)ncnc21
InChIInChI=1S/C8H11BrN6/c1-15-8-5(6(9)14-15)7(11-3-2-10)12-4-13-8/h4H,2-3,10H2,1H3,(H,11,12,13)
InChIKeyGTLPCRGOMMWTKG-UHFFFAOYSA-N
XLogP0.50
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.12
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-Bromo-1H-Pyrazolo(3,4-D)Pyrimidin-4-Amine
CID 340230
N-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 219754
N,1-dimethyl-1H-pyrazolo(3,4-d)pyrimidin-4-amine
CID 219753
1-methyl-N-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 221090
3-Bromo-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 12778934
n-Ethyl-1,6-dimethyl-1h-pyrazolo[3,4-d]pyrimidin-4-amine
CID 227491
1-methyl-N-propylpyrazolo[3,4-d]pyrimidin-4-amine
CID 221087
1-[2-(Diethylamino)ethyl]-1h-pyrazolo[3,4-d]pyrimidin-4-amine
CID 227513
N-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 221089
1-(1-methyl-1H-pyrazolo(3,4-d)pyrimidin-4-yl)piperazine
CID 11356415
3-Bromo-4-chloro-1-methyl-1H-pyrazolo(3,4-d)pyrimidine
CID 47003144
3-Bromo-1-tert-butyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 58597145

Frequently Asked Questions

What is the IUPAC name of N'-(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)ethane-1,2-diamine?
The IUPAC name of N'-(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)ethane-1,2-diamine (CID 50989011) is N'-(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)ethane-1,2-diamine.
What is the SMILES notation for N'-(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)ethane-1,2-diamine?
The canonical SMILES for N'-(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)ethane-1,2-diamine is Cn1nc(Br)c2c(NCCN)ncnc21.
What is the InChIKey of N'-(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)ethane-1,2-diamine?
The InChIKey is GTLPCRGOMMWTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN6/c1-15-8-5(6(9)14-15)7(11-3-2-10)12-4-13-8/h4H,2-3,10H2,1H3,(H,11,12,13).
What are the key properties of N'-(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)ethane-1,2-diamine?
N'-(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)ethane-1,2-diamine has a molecular weight of 271.12 g/mol, XLogP of 0.50, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)ethane-1,2-diamine is sourced from PubChem (CID 50989011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).