3-propyl-7H-purin-6-imine

C8H11N5 — CID 135435068

IUPAC3-propyl-7H-purin-6-imine
SMILES[H]/N=c1\ncn(CCC)c2nc[nH]c12
InChIInChI=1S/C8H11N5/c1-2-3-13-5-12-7(9)6-8(13)11-4-10-6/h4-5,9H,2-3H2,1H3,(H,10,11)/b9-7-
InChIKeyRJTPPDZLCNFTDD-CLFYSBASSA-N
MW177.21 g/mol
LogP0.65
Rot. Bonds2

About 3-propyl-7H-purin-6-imine

3-propyl-7H-purin-6-imine (PubChem CID 135435068) has the molecular formula C8H11N5 and a molecular weight of 177.21 g/mol. Its IUPAC name is 3-propyl-7H-purin-6-imine.

Molecular Properties

Compound Name3-propyl-7H-purin-6-imine
PubChem CID135435068
Molecular FormulaC8H11N5
Molecular Weight177.21 g/mol
Exact Mass177.10
IUPAC Name3-propyl-7H-purin-6-imine
SMILES[H]/N=c1\ncn(CCC)c2nc[nH]c12
InChIInChI=1S/C8H11N5/c1-2-3-13-5-12-7(9)6-8(13)11-4-10-6/h4-5,9H,2-3H2,1H3,(H,10,11)/b9-7-
InChIKeyRJTPPDZLCNFTDD-CLFYSBASSA-N
XLogP0.65
TPSA70.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.21
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-propyl-7H-purin-6-imine?
The IUPAC name of 3-propyl-7H-purin-6-imine (CID 135435068) is 3-propyl-7H-purin-6-imine.
What is the SMILES notation for 3-propyl-7H-purin-6-imine?
The canonical SMILES for 3-propyl-7H-purin-6-imine is [H]/N=c1\ncn(CCC)c2nc[nH]c12.
What is the InChIKey of 3-propyl-7H-purin-6-imine?
The InChIKey is RJTPPDZLCNFTDD-CLFYSBASSA-N. The full InChI is InChI=1S/C8H11N5/c1-2-3-13-5-12-7(9)6-8(13)11-4-10-6/h4-5,9H,2-3H2,1H3,(H,10,11)/b9-7-.
What are the key properties of 3-propyl-7H-purin-6-imine?
3-propyl-7H-purin-6-imine has a molecular weight of 177.21 g/mol, XLogP of 0.65, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-7H-purin-6-imine is sourced from PubChem (CID 135435068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).