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

C24H36N10 — CID 135731706

IUPAC3-butyl-8-cyclopropyl-N-ethyl-7H-purin-6-imine;N-ethyl-3-propyl-7H-purin-6-imine
SMILESCCCCn1cn/c(=N\CC)c2[nH]c(C3CC3)nc21.CCCn1cn/c(=N\CC)c2[nH]cnc21
InChIInChI=1S/C14H21N5.C10H15N5/c1-3-5-8-19-9-16-13(15-4-2)11-14(19)18-12(17-11)10-6-7-10;1-3-5-15-7-14-9(11-4-2)8-10(15)13-6-12-8/h9-10H,3-8H2,1-2H3,(H,17,18);6-7H,3-5H2,1-2H3,(H,12,13)/b15-13-;11-9-
InChIKeyHFDNGKHCZFEXNM-ZCTHFWHPSA-N
MW464.62 g/mol
LogP3.45
Rot. Bonds8

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

3-butyl-8-cyclopropyl-N-ethyl-7H-purin-6-imine;N-ethyl-3-propyl-7H-purin-6-imine (PubChem CID 135731706) has the molecular formula C24H36N10 and a molecular weight of 464.62 g/mol. Its IUPAC name is 3-butyl-8-cyclopropyl-N-ethyl-7H-purin-6-imine;N-ethyl-3-propyl-7H-purin-6-imine.

Molecular Properties

Compound Name3-butyl-8-cyclopropyl-N-ethyl-7H-purin-6-imine;N-ethyl-3-propyl-7H-purin-6-imine
PubChem CID135731706
Molecular FormulaC24H36N10
Molecular Weight464.62 g/mol
Exact Mass464.31
IUPAC Name3-butyl-8-cyclopropyl-N-ethyl-7H-purin-6-imine;N-ethyl-3-propyl-7H-purin-6-imine
SMILESCCCCn1cn/c(=N\CC)c2[nH]c(C3CC3)nc21.CCCn1cn/c(=N\CC)c2[nH]cnc21
InChIInChI=1S/C14H21N5.C10H15N5/c1-3-5-8-19-9-16-13(15-4-2)11-14(19)18-12(17-11)10-6-7-10;1-3-5-15-7-14-9(11-4-2)8-10(15)13-6-12-8/h9-10H,3-8H2,1-2H3,(H,17,18);6-7H,3-5H2,1-2H3,(H,12,13)/b15-13-;11-9-
InChIKeyHFDNGKHCZFEXNM-ZCTHFWHPSA-N
XLogP3.45
TPSA117.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.62
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-8-cyclopropyl-N-ethyl-7H-purin-6-imine;N-ethyl-3-propyl-7H-purin-6-imine?
The IUPAC name of 3-butyl-8-cyclopropyl-N-ethyl-7H-purin-6-imine;N-ethyl-3-propyl-7H-purin-6-imine (CID 135731706) is 3-butyl-8-cyclopropyl-N-ethyl-7H-purin-6-imine;N-ethyl-3-propyl-7H-purin-6-imine.
What is the SMILES notation for 3-butyl-8-cyclopropyl-N-ethyl-7H-purin-6-imine;N-ethyl-3-propyl-7H-purin-6-imine?
The canonical SMILES for 3-butyl-8-cyclopropyl-N-ethyl-7H-purin-6-imine;N-ethyl-3-propyl-7H-purin-6-imine is CCCCn1cn/c(=N\CC)c2[nH]c(C3CC3)nc21.CCCn1cn/c(=N\CC)c2[nH]cnc21.
What is the InChIKey of 3-butyl-8-cyclopropyl-N-ethyl-7H-purin-6-imine;N-ethyl-3-propyl-7H-purin-6-imine?
The InChIKey is HFDNGKHCZFEXNM-ZCTHFWHPSA-N. The full InChI is InChI=1S/C14H21N5.C10H15N5/c1-3-5-8-19-9-16-13(15-4-2)11-14(19)18-12(17-11)10-6-7-10;1-3-5-15-7-14-9(11-4-2)8-10(15)13-6-12-8/h9-10H,3-8H2,1-2H3,(H,17,18);6-7H,3-5H2,1-2H3,(H,12,13)/b15-13-;11-9-.
What are the key properties of 3-butyl-8-cyclopropyl-N-ethyl-7H-purin-6-imine;N-ethyl-3-propyl-7H-purin-6-imine?
3-butyl-8-cyclopropyl-N-ethyl-7H-purin-6-imine;N-ethyl-3-propyl-7H-purin-6-imine has a molecular weight of 464.62 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-8-cyclopropyl-N-ethyl-7H-purin-6-imine;N-ethyl-3-propyl-7H-purin-6-imine is sourced from PubChem (CID 135731706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).