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

C16H20N6 — CID 82191658

IUPACN'-[1-(4-ethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]propane-1,3-diamine
SMILESCCc1ccc(-n2ncc3c(NCCCN)ncnc32)cc1
InChIInChI=1S/C16H20N6/c1-2-12-4-6-13(7-5-12)22-16-14(10-21-22)15(19-11-20-16)18-9-3-8-17/h4-7,10-11H,2-3,8-9,17H2,1H3,(H,18,19,20)
InChIKeyGKLWOFTXMBKJTP-UHFFFAOYSA-N
MW296.38 g/mol
LogP2.14
Rot. Bonds6

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

N'-[1-(4-ethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]propane-1,3-diamine (PubChem CID 82191658) has the molecular formula C16H20N6 and a molecular weight of 296.38 g/mol. Its IUPAC name is N'-[1-(4-ethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[1-(4-ethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]propane-1,3-diamine
PubChem CID82191658
Molecular FormulaC16H20N6
Molecular Weight296.38 g/mol
Exact Mass296.17
IUPAC NameN'-[1-(4-ethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]propane-1,3-diamine
SMILESCCc1ccc(-n2ncc3c(NCCCN)ncnc32)cc1
InChIInChI=1S/C16H20N6/c1-2-12-4-6-13(7-5-12)22-16-14(10-21-22)15(19-11-20-16)18-9-3-8-17/h4-7,10-11H,2-3,8-9,17H2,1H3,(H,18,19,20)
InChIKeyGKLWOFTXMBKJTP-UHFFFAOYSA-N
XLogP2.14
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.38
LogP ≤ 52.14
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'-[1-(4-ethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]propane-1,3-diamine?
The IUPAC name of N'-[1-(4-ethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]propane-1,3-diamine (CID 82191658) is N'-[1-(4-ethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]propane-1,3-diamine.
What is the SMILES notation for N'-[1-(4-ethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]propane-1,3-diamine?
The canonical SMILES for N'-[1-(4-ethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]propane-1,3-diamine is CCc1ccc(-n2ncc3c(NCCCN)ncnc32)cc1.
What is the InChIKey of N'-[1-(4-ethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]propane-1,3-diamine?
The InChIKey is GKLWOFTXMBKJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6/c1-2-12-4-6-13(7-5-12)22-16-14(10-21-22)15(19-11-20-16)18-9-3-8-17/h4-7,10-11H,2-3,8-9,17H2,1H3,(H,18,19,20).
What are the key properties of N'-[1-(4-ethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]propane-1,3-diamine?
N'-[1-(4-ethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]propane-1,3-diamine has a molecular weight of 296.38 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(4-ethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]propane-1,3-diamine is sourced from PubChem (CID 82191658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).