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

C12H13BrN8 — CID 51133933

IUPACN-(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-N'-pyrimidin-2-ylethane-1,2-diamine
SMILESCn1nc(Br)c2c(NCCNc3ncccn3)ncnc21
InChIInChI=1S/C12H13BrN8/c1-21-11-8(9(13)20-21)10(18-7-19-11)14-5-6-17-12-15-3-2-4-16-12/h2-4,7H,5-6H2,1H3,(H,14,18,19)(H,15,16,17)
InChIKeyJHSDXYHIDWMRJY-UHFFFAOYSA-N
MW349.20 g/mol
LogP1.44
Rot. Bonds5

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

N-(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-N'-pyrimidin-2-ylethane-1,2-diamine (PubChem CID 51133933) has the molecular formula C12H13BrN8 and a molecular weight of 349.20 g/mol. Its IUPAC name is N-(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-N'-pyrimidin-2-ylethane-1,2-diamine.

Molecular Properties

Compound NameN-(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-N'-pyrimidin-2-ylethane-1,2-diamine
PubChem CID51133933
Molecular FormulaC12H13BrN8
Molecular Weight349.20 g/mol
Exact Mass348.04
IUPAC NameN-(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-N'-pyrimidin-2-ylethane-1,2-diamine
SMILESCn1nc(Br)c2c(NCCNc3ncccn3)ncnc21
InChIInChI=1S/C12H13BrN8/c1-21-11-8(9(13)20-21)10(18-7-19-11)14-5-6-17-12-15-3-2-4-16-12/h2-4,7H,5-6H2,1H3,(H,14,18,19)(H,15,16,17)
InChIKeyJHSDXYHIDWMRJY-UHFFFAOYSA-N
XLogP1.44
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.20
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-N'-pyrimidin-2-ylethane-1,2-diamine?
The IUPAC name of N-(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-N'-pyrimidin-2-ylethane-1,2-diamine (CID 51133933) is N-(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-N'-pyrimidin-2-ylethane-1,2-diamine.
What is the SMILES notation for N-(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-N'-pyrimidin-2-ylethane-1,2-diamine?
The canonical SMILES for N-(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-N'-pyrimidin-2-ylethane-1,2-diamine is Cn1nc(Br)c2c(NCCNc3ncccn3)ncnc21.
What is the InChIKey of N-(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-N'-pyrimidin-2-ylethane-1,2-diamine?
The InChIKey is JHSDXYHIDWMRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN8/c1-21-11-8(9(13)20-21)10(18-7-19-11)14-5-6-17-12-15-3-2-4-16-12/h2-4,7H,5-6H2,1H3,(H,14,18,19)(H,15,16,17).
What are the key properties of N-(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-N'-pyrimidin-2-ylethane-1,2-diamine?
N-(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-N'-pyrimidin-2-ylethane-1,2-diamine has a molecular weight of 349.20 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-N'-pyrimidin-2-ylethane-1,2-diamine is sourced from PubChem (CID 51133933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).