N-ethyl-N'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)propane-1,3-diamine

C11H18N6 — CID 54906576

IUPACN-ethyl-N'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)propane-1,3-diamine
SMILESCCNCCCNc1ncnc2c1cnn2C
InChIInChI=1S/C11H18N6/c1-3-12-5-4-6-13-10-9-7-16-17(2)11(9)15-8-14-10/h7-8,12H,3-6H2,1-2H3,(H,13,14,15)
InChIKeyFYPKWTQQAJCRDJ-UHFFFAOYSA-N
MW234.31 g/mol
LogP0.77
Rot. Bonds6

About N-ethyl-N'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)propane-1,3-diamine

N-ethyl-N'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)propane-1,3-diamine (PubChem CID 54906576) has the molecular formula C11H18N6 and a molecular weight of 234.31 g/mol. Its IUPAC name is N-ethyl-N'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN-ethyl-N'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)propane-1,3-diamine
PubChem CID54906576
Molecular FormulaC11H18N6
Molecular Weight234.31 g/mol
Exact Mass234.16
IUPAC NameN-ethyl-N'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)propane-1,3-diamine
SMILESCCNCCCNc1ncnc2c1cnn2C
InChIInChI=1S/C11H18N6/c1-3-12-5-4-6-13-10-9-7-16-17(2)11(9)15-8-14-10/h7-8,12H,3-6H2,1-2H3,(H,13,14,15)
InChIKeyFYPKWTQQAJCRDJ-UHFFFAOYSA-N
XLogP0.77
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.31
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-ethyl-N'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)propane-1,3-diamine?
The IUPAC name of N-ethyl-N'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)propane-1,3-diamine (CID 54906576) is N-ethyl-N'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)propane-1,3-diamine.
What is the SMILES notation for N-ethyl-N'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)propane-1,3-diamine?
The canonical SMILES for N-ethyl-N'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)propane-1,3-diamine is CCNCCCNc1ncnc2c1cnn2C.
What is the InChIKey of N-ethyl-N'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)propane-1,3-diamine?
The InChIKey is FYPKWTQQAJCRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N6/c1-3-12-5-4-6-13-10-9-7-16-17(2)11(9)15-8-14-10/h7-8,12H,3-6H2,1-2H3,(H,13,14,15).
What are the key properties of N-ethyl-N'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)propane-1,3-diamine?
N-ethyl-N'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)propane-1,3-diamine has a molecular weight of 234.31 g/mol, XLogP of 0.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)propane-1,3-diamine is sourced from PubChem (CID 54906576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).