3-butyl-8-cyclopropyl-N-ethyl-7H-purin-6-imine

C14H21N5 — CID 135592813

IUPAC3-butyl-8-cyclopropyl-N-ethyl-7H-purin-6-imine
SMILESCCCCn1cn/c(=N\CC)c2[nH]c(C3CC3)nc21
InChIInChI=1S/C14H21N5/c1-3-5-8-19-9-16-13(15-4-2)11-14(19)18-12(17-11)10-6-7-10/h9-10H,3-8H2,1-2H3,(H,17,18)/b15-13-
InChIKeyCLCBDLQZGKLDGM-SQFISAMPSA-N
MW259.36 g/mol
LogP2.36
Rot. Bonds5

About 3-butyl-8-cyclopropyl-N-ethyl-7H-purin-6-imine

3-butyl-8-cyclopropyl-N-ethyl-7H-purin-6-imine (PubChem CID 135592813) has the molecular formula C14H21N5 and a molecular weight of 259.36 g/mol. Its IUPAC name is 3-butyl-8-cyclopropyl-N-ethyl-7H-purin-6-imine.

Molecular Properties

Compound Name3-butyl-8-cyclopropyl-N-ethyl-7H-purin-6-imine
PubChem CID135592813
Molecular FormulaC14H21N5
Molecular Weight259.36 g/mol
Exact Mass259.18
IUPAC Name3-butyl-8-cyclopropyl-N-ethyl-7H-purin-6-imine
SMILESCCCCn1cn/c(=N\CC)c2[nH]c(C3CC3)nc21
InChIInChI=1S/C14H21N5/c1-3-5-8-19-9-16-13(15-4-2)11-14(19)18-12(17-11)10-6-7-10/h9-10H,3-8H2,1-2H3,(H,17,18)/b15-13-
InChIKeyCLCBDLQZGKLDGM-SQFISAMPSA-N
XLogP2.36
TPSA58.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.36
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-Propyladenine
CID 135435068
3-Ethyladenine
CID 135435067
1-Ethyladenine
CID 135398554
3-Butyladenine
CID 135435069
N3-Metyladenine
CID 440553
1-Methyl-9H-purin-6-ylamine
CID 13908780
3H-Purin-6-amine, 3-pentyl-
CID 135435070
2-Amino-8-propyl-3,7-dihydropurine-6-thione
CID 3923645
3-Hexylpurin-6-amine
CID 135435071
3-Isopentylpurin-6-amine
CID 135435072
3-pentyl-7H-purin-6-imine;hydrobromide;hydrochloride
CID 136609994
8-Dimethylamino-1-methyladenine
CID 135818227

Frequently Asked Questions

What is the IUPAC name of 3-butyl-8-cyclopropyl-N-ethyl-7H-purin-6-imine?
The IUPAC name of 3-butyl-8-cyclopropyl-N-ethyl-7H-purin-6-imine (CID 135592813) is 3-butyl-8-cyclopropyl-N-ethyl-7H-purin-6-imine.
What is the SMILES notation for 3-butyl-8-cyclopropyl-N-ethyl-7H-purin-6-imine?
The canonical SMILES for 3-butyl-8-cyclopropyl-N-ethyl-7H-purin-6-imine is CCCCn1cn/c(=N\CC)c2[nH]c(C3CC3)nc21.
What is the InChIKey of 3-butyl-8-cyclopropyl-N-ethyl-7H-purin-6-imine?
The InChIKey is CLCBDLQZGKLDGM-SQFISAMPSA-N. The full InChI is InChI=1S/C14H21N5/c1-3-5-8-19-9-16-13(15-4-2)11-14(19)18-12(17-11)10-6-7-10/h9-10H,3-8H2,1-2H3,(H,17,18)/b15-13-.
What are the key properties of 3-butyl-8-cyclopropyl-N-ethyl-7H-purin-6-imine?
3-butyl-8-cyclopropyl-N-ethyl-7H-purin-6-imine has a molecular weight of 259.36 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-8-cyclopropyl-N-ethyl-7H-purin-6-imine is sourced from PubChem (CID 135592813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).