2-[4-[(6-methoxy-7H-purin-2-yl)amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile

C14H16N8O — CID 135374349

IUPAC2-[4-[(6-methoxy-7H-purin-2-yl)amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile
SMILESCOc1nc(Nc2cn(C(C)(C)C#N)nc2C)nc2nc[nH]c12
InChIInChI=1S/C14H16N8O/c1-8-9(5-22(21-8)14(2,3)6-15)18-13-19-11-10(16-7-17-11)12(20-13)23-4/h5,7H,1-4H3,(H2,16,17,18,19,20)
InChIKeyNYJHHBOIHRKOHF-UHFFFAOYSA-N
MW312.34 g/mol
LogP1.87
Rot. Bonds4

About 2-[4-[(6-methoxy-7H-purin-2-yl)amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile

2-[4-[(6-methoxy-7H-purin-2-yl)amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile (PubChem CID 135374349) has the molecular formula C14H16N8O and a molecular weight of 312.34 g/mol. Its IUPAC name is 2-[4-[(6-methoxy-7H-purin-2-yl)amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-[(6-methoxy-7H-purin-2-yl)amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile
PubChem CID135374349
Molecular FormulaC14H16N8O
Molecular Weight312.34 g/mol
Exact Mass312.14
IUPAC Name2-[4-[(6-methoxy-7H-purin-2-yl)amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile
SMILESCOc1nc(Nc2cn(C(C)(C)C#N)nc2C)nc2nc[nH]c12
InChIInChI=1S/C14H16N8O/c1-8-9(5-22(21-8)14(2,3)6-15)18-13-19-11-10(16-7-17-11)12(20-13)23-4/h5,7H,1-4H3,(H2,16,17,18,19,20)
InChIKeyNYJHHBOIHRKOHF-UHFFFAOYSA-N
XLogP1.87
TPSA117.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-[(6-methoxy-7H-purin-2-yl)amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-methoxy-7H-purin-2-yl)amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-[(6-methoxy-7H-purin-2-yl)amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile (CID 135374349) is 2-[4-[(6-methoxy-7H-purin-2-yl)amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-[(6-methoxy-7H-purin-2-yl)amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-[(6-methoxy-7H-purin-2-yl)amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile is COc1nc(Nc2cn(C(C)(C)C#N)nc2C)nc2nc[nH]c12.
What is the InChIKey of 2-[4-[(6-methoxy-7H-purin-2-yl)amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile?
The InChIKey is NYJHHBOIHRKOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N8O/c1-8-9(5-22(21-8)14(2,3)6-15)18-13-19-11-10(16-7-17-11)12(20-13)23-4/h5,7H,1-4H3,(H2,16,17,18,19,20).
What are the key properties of 2-[4-[(6-methoxy-7H-purin-2-yl)amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile?
2-[4-[(6-methoxy-7H-purin-2-yl)amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile has a molecular weight of 312.34 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-methoxy-7H-purin-2-yl)amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile is sourced from PubChem (CID 135374349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).