9-methyl-2-prop-1-ynylpurin-6-amine

C9H9N5 — CID 58861794

IUPAC9-methyl-2-prop-1-ynylpurin-6-amine
SMILESCC#Cc1nc(N)c2ncn(C)c2n1
InChIInChI=1S/C9H9N5/c1-3-4-6-12-8(10)7-9(13-6)14(2)5-11-7/h5H,1-2H3,(H2,10,12,13)
InChIKeyXRLSLVRORFVMOU-UHFFFAOYSA-N
MW187.21 g/mol
LogP0.32
Rot. Bonds

About 9-methyl-2-prop-1-ynylpurin-6-amine

9-methyl-2-prop-1-ynylpurin-6-amine (PubChem CID 58861794) has the molecular formula C9H9N5 and a molecular weight of 187.21 g/mol. Its IUPAC name is 9-methyl-2-prop-1-ynylpurin-6-amine.

Molecular Properties

Compound Name9-methyl-2-prop-1-ynylpurin-6-amine
PubChem CID58861794
Molecular FormulaC9H9N5
Molecular Weight187.21 g/mol
Exact Mass187.09
IUPAC Name9-methyl-2-prop-1-ynylpurin-6-amine
SMILESCC#Cc1nc(N)c2ncn(C)c2n1
InChIInChI=1S/C9H9N5/c1-3-4-6-12-8(10)7-9(13-6)14(2)5-11-7/h5H,1-2H3,(H2,10,12,13)
InChIKeyXRLSLVRORFVMOU-UHFFFAOYSA-N
XLogP0.32
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.21
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-2-prop-1-ynylpurin-6-amine?
The IUPAC name of 9-methyl-2-prop-1-ynylpurin-6-amine (CID 58861794) is 9-methyl-2-prop-1-ynylpurin-6-amine.
What is the SMILES notation for 9-methyl-2-prop-1-ynylpurin-6-amine?
The canonical SMILES for 9-methyl-2-prop-1-ynylpurin-6-amine is CC#Cc1nc(N)c2ncn(C)c2n1.
What is the InChIKey of 9-methyl-2-prop-1-ynylpurin-6-amine?
The InChIKey is XRLSLVRORFVMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5/c1-3-4-6-12-8(10)7-9(13-6)14(2)5-11-7/h5H,1-2H3,(H2,10,12,13).
What are the key properties of 9-methyl-2-prop-1-ynylpurin-6-amine?
9-methyl-2-prop-1-ynylpurin-6-amine has a molecular weight of 187.21 g/mol, XLogP of 0.32, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-2-prop-1-ynylpurin-6-amine is sourced from PubChem (CID 58861794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).