3-[3,5-dimethyl-1-(7H-purin-6-yl)pyrazol-4-yl]propan-1-amine

C13H17N7 — CID 79225436

IUPAC3-[3,5-dimethyl-1-(7H-purin-6-yl)pyrazol-4-yl]propan-1-amine
SMILESCc1nn(-c2ncnc3nc[nH]c23)c(C)c1CCCN
InChIInChI=1S/C13H17N7/c1-8-10(4-3-5-14)9(2)20(19-8)13-11-12(16-6-15-11)17-7-18-13/h6-7H,3-5,14H2,1-2H3,(H,15,16,17,18)
InChIKeyKKCXOVAJKSQLEG-UHFFFAOYSA-N
MW271.33 g/mol
LogP1.05
Rot. Bonds4

About 3-[3,5-dimethyl-1-(7H-purin-6-yl)pyrazol-4-yl]propan-1-amine

3-[3,5-dimethyl-1-(7H-purin-6-yl)pyrazol-4-yl]propan-1-amine (PubChem CID 79225436) has the molecular formula C13H17N7 and a molecular weight of 271.33 g/mol. Its IUPAC name is 3-[3,5-dimethyl-1-(7H-purin-6-yl)pyrazol-4-yl]propan-1-amine.

Molecular Properties

Compound Name3-[3,5-dimethyl-1-(7H-purin-6-yl)pyrazol-4-yl]propan-1-amine
PubChem CID79225436
Molecular FormulaC13H17N7
Molecular Weight271.33 g/mol
Exact Mass271.15
IUPAC Name3-[3,5-dimethyl-1-(7H-purin-6-yl)pyrazol-4-yl]propan-1-amine
SMILESCc1nn(-c2ncnc3nc[nH]c23)c(C)c1CCCN
InChIInChI=1S/C13H17N7/c1-8-10(4-3-5-14)9(2)20(19-8)13-11-12(16-6-15-11)17-7-18-13/h6-7H,3-5,14H2,1-2H3,(H,15,16,17,18)
InChIKeyKKCXOVAJKSQLEG-UHFFFAOYSA-N
XLogP1.05
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.33
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-1-(7H-purin-6-yl)pyrazol-4-yl]propan-1-amine?
The IUPAC name of 3-[3,5-dimethyl-1-(7H-purin-6-yl)pyrazol-4-yl]propan-1-amine (CID 79225436) is 3-[3,5-dimethyl-1-(7H-purin-6-yl)pyrazol-4-yl]propan-1-amine.
What is the SMILES notation for 3-[3,5-dimethyl-1-(7H-purin-6-yl)pyrazol-4-yl]propan-1-amine?
The canonical SMILES for 3-[3,5-dimethyl-1-(7H-purin-6-yl)pyrazol-4-yl]propan-1-amine is Cc1nn(-c2ncnc3nc[nH]c23)c(C)c1CCCN.
What is the InChIKey of 3-[3,5-dimethyl-1-(7H-purin-6-yl)pyrazol-4-yl]propan-1-amine?
The InChIKey is KKCXOVAJKSQLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N7/c1-8-10(4-3-5-14)9(2)20(19-8)13-11-12(16-6-15-11)17-7-18-13/h6-7H,3-5,14H2,1-2H3,(H,15,16,17,18).
What are the key properties of 3-[3,5-dimethyl-1-(7H-purin-6-yl)pyrazol-4-yl]propan-1-amine?
3-[3,5-dimethyl-1-(7H-purin-6-yl)pyrazol-4-yl]propan-1-amine has a molecular weight of 271.33 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-1-(7H-purin-6-yl)pyrazol-4-yl]propan-1-amine is sourced from PubChem (CID 79225436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).