2-methyl-9-propan-2-ylpurine

C9H12N4 — CID 24903832

IUPAC2-methyl-9-propan-2-ylpurine
SMILESCc1ncc2ncn(C(C)C)c2n1
InChIInChI=1S/C9H12N4/c1-6(2)13-5-11-8-4-10-7(3)12-9(8)13/h4-6H,1-3H3
InChIKeyMTVNXBKKYOCBOV-UHFFFAOYSA-N
MW176.22 g/mol
LogP1.72
Rot. Bonds1

About 2-methyl-9-propan-2-ylpurine

2-methyl-9-propan-2-ylpurine (PubChem CID 24903832) has the molecular formula C9H12N4 and a molecular weight of 176.22 g/mol. Its IUPAC name is 2-methyl-9-propan-2-ylpurine.

Molecular Properties

Compound Name2-methyl-9-propan-2-ylpurine
PubChem CID24903832
Molecular FormulaC9H12N4
Molecular Weight176.22 g/mol
Exact Mass176.11
IUPAC Name2-methyl-9-propan-2-ylpurine
SMILESCc1ncc2ncn(C(C)C)c2n1
InChIInChI=1S/C9H12N4/c1-6(2)13-5-11-8-4-10-7(3)12-9(8)13/h4-6H,1-3H3
InChIKeyMTVNXBKKYOCBOV-UHFFFAOYSA-N
XLogP1.72
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-9-propan-2-ylpurine?
The IUPAC name of 2-methyl-9-propan-2-ylpurine (CID 24903832) is 2-methyl-9-propan-2-ylpurine.
What is the SMILES notation for 2-methyl-9-propan-2-ylpurine?
The canonical SMILES for 2-methyl-9-propan-2-ylpurine is Cc1ncc2ncn(C(C)C)c2n1.
What is the InChIKey of 2-methyl-9-propan-2-ylpurine?
The InChIKey is MTVNXBKKYOCBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4/c1-6(2)13-5-11-8-4-10-7(3)12-9(8)13/h4-6H,1-3H3.
What are the key properties of 2-methyl-9-propan-2-ylpurine?
2-methyl-9-propan-2-ylpurine has a molecular weight of 176.22 g/mol, XLogP of 1.72, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-9-propan-2-ylpurine is sourced from PubChem (CID 24903832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).