3-(cyclopropylmethyl)-N-ethyl-8-propan-2-yl-7H-purin-6-imine

C14H21N5 — CID 135592810

IUPAC3-(cyclopropylmethyl)-N-ethyl-8-propan-2-yl-7H-purin-6-imine
SMILESCC/N=c1\ncn(CC2CC2)c2nc(C(C)C)[nH]c12
InChIInChI=1S/C14H21N5/c1-4-15-13-11-14(18-12(17-11)9(2)3)19(8-16-13)7-10-5-6-10/h8-10H,4-7H2,1-3H3,(H,17,18)/b15-13-
InChIKeyIJFLLYQHLNLUJU-SQFISAMPSA-N
MW259.36 g/mol
LogP2.21
Rot. Bonds4

About 3-(cyclopropylmethyl)-N-ethyl-8-propan-2-yl-7H-purin-6-imine

3-(cyclopropylmethyl)-N-ethyl-8-propan-2-yl-7H-purin-6-imine (PubChem CID 135592810) has the molecular formula C14H21N5 and a molecular weight of 259.36 g/mol. Its IUPAC name is 3-(cyclopropylmethyl)-N-ethyl-8-propan-2-yl-7H-purin-6-imine.

Molecular Properties

Compound Name3-(cyclopropylmethyl)-N-ethyl-8-propan-2-yl-7H-purin-6-imine
PubChem CID135592810
Molecular FormulaC14H21N5
Molecular Weight259.36 g/mol
Exact Mass259.18
IUPAC Name3-(cyclopropylmethyl)-N-ethyl-8-propan-2-yl-7H-purin-6-imine
SMILESCC/N=c1\ncn(CC2CC2)c2nc(C(C)C)[nH]c12
InChIInChI=1S/C14H21N5/c1-4-15-13-11-14(18-12(17-11)9(2)3)19(8-16-13)7-10-5-6-10/h8-10H,4-7H2,1-3H3,(H,17,18)/b15-13-
InChIKeyIJFLLYQHLNLUJU-SQFISAMPSA-N
XLogP2.21
TPSA58.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.36
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethyl)-N-ethyl-8-propan-2-yl-7H-purin-6-imine?
The IUPAC name of 3-(cyclopropylmethyl)-N-ethyl-8-propan-2-yl-7H-purin-6-imine (CID 135592810) is 3-(cyclopropylmethyl)-N-ethyl-8-propan-2-yl-7H-purin-6-imine.
What is the SMILES notation for 3-(cyclopropylmethyl)-N-ethyl-8-propan-2-yl-7H-purin-6-imine?
The canonical SMILES for 3-(cyclopropylmethyl)-N-ethyl-8-propan-2-yl-7H-purin-6-imine is CC/N=c1\ncn(CC2CC2)c2nc(C(C)C)[nH]c12.
What is the InChIKey of 3-(cyclopropylmethyl)-N-ethyl-8-propan-2-yl-7H-purin-6-imine?
The InChIKey is IJFLLYQHLNLUJU-SQFISAMPSA-N. The full InChI is InChI=1S/C14H21N5/c1-4-15-13-11-14(18-12(17-11)9(2)3)19(8-16-13)7-10-5-6-10/h8-10H,4-7H2,1-3H3,(H,17,18)/b15-13-.
What are the key properties of 3-(cyclopropylmethyl)-N-ethyl-8-propan-2-yl-7H-purin-6-imine?
3-(cyclopropylmethyl)-N-ethyl-8-propan-2-yl-7H-purin-6-imine has a molecular weight of 259.36 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethyl)-N-ethyl-8-propan-2-yl-7H-purin-6-imine is sourced from PubChem (CID 135592810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).