2-N-(4-aminocyclohexyl)-6-N-benzyl-9-cyclopentylpurine-2,6-diamine

C23H31N7 — CID 3543

IUPAC2-N-(4-aminocyclohexyl)-6-N-benzyl-9-cyclopentylpurine-2,6-diamine
SMILESNC1CCC(Nc2nc(NCc3ccccc3)c3ncn(C4CCCC4)c3n2)CC1
InChIInChI=1S/C23H31N7/c24-17-10-12-18(13-11-17)27-23-28-21(25-14-16-6-2-1-3-7-16)20-22(29-23)30(15-26-20)19-8-4-5-9-19/h1-3,6-7,15,17-19H,4-5,8-14,24H2,(H2,25,27,28,29)
InChIKeyJTVILUUAQWQWBK-UHFFFAOYSA-N
MW405.55 g/mol
LogP4.24
Rot. Bonds6

About 2-N-(4-aminocyclohexyl)-6-N-benzyl-9-cyclopentylpurine-2,6-diamine

2-N-(4-aminocyclohexyl)-6-N-benzyl-9-cyclopentylpurine-2,6-diamine (PubChem CID 3543) has the molecular formula C23H31N7 and a molecular weight of 405.55 g/mol. Its IUPAC name is 2-N-(4-aminocyclohexyl)-6-N-benzyl-9-cyclopentylpurine-2,6-diamine.

Molecular Properties

Compound Name2-N-(4-aminocyclohexyl)-6-N-benzyl-9-cyclopentylpurine-2,6-diamine
PubChem CID3543
Molecular FormulaC23H31N7
Molecular Weight405.55 g/mol
Exact Mass405.26
IUPAC Name2-N-(4-aminocyclohexyl)-6-N-benzyl-9-cyclopentylpurine-2,6-diamine
SMILESNC1CCC(Nc2nc(NCc3ccccc3)c3ncn(C4CCCC4)c3n2)CC1
InChIInChI=1S/C23H31N7/c24-17-10-12-18(13-11-17)27-23-28-21(25-14-16-6-2-1-3-7-16)20-22(29-23)30(15-26-20)19-8-4-5-9-19/h1-3,6-7,15,17-19H,4-5,8-14,24H2,(H2,25,27,28,29)
InChIKeyJTVILUUAQWQWBK-UHFFFAOYSA-N
XLogP4.24
TPSA93.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

Benzylaminopurine
CID 62389
Lerisetron
CID 65997
Roscovitine
CID 160355
Arprinocid
CID 41574
Olomoucine
CID 4592
6-benzylamino-9-(2-tetrahydropyranyl)-9H-purine
CID 16834
Tecastemizole
CID 123618
9-(2-phenylethyl)-9H-purin-6-amine
CID 309375
Luf-5962
CID 11617054
2-(1-Ethyl-2-hydroxyethylamino)-6-benzylamino-9-isopropylpurine
CID 5097
N-(2-phenylethyl)-9H-purin-6-amine
CID 756669
7-benzyl-5,6-dimethyl-7H-pyrrolo(2,3-d)pyrimidin-4-amine
CID 3000181

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-aminocyclohexyl)-6-N-benzyl-9-cyclopentylpurine-2,6-diamine?
The IUPAC name of 2-N-(4-aminocyclohexyl)-6-N-benzyl-9-cyclopentylpurine-2,6-diamine (CID 3543) is 2-N-(4-aminocyclohexyl)-6-N-benzyl-9-cyclopentylpurine-2,6-diamine.
What is the SMILES notation for 2-N-(4-aminocyclohexyl)-6-N-benzyl-9-cyclopentylpurine-2,6-diamine?
The canonical SMILES for 2-N-(4-aminocyclohexyl)-6-N-benzyl-9-cyclopentylpurine-2,6-diamine is NC1CCC(Nc2nc(NCc3ccccc3)c3ncn(C4CCCC4)c3n2)CC1.
What is the InChIKey of 2-N-(4-aminocyclohexyl)-6-N-benzyl-9-cyclopentylpurine-2,6-diamine?
The InChIKey is JTVILUUAQWQWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7/c24-17-10-12-18(13-11-17)27-23-28-21(25-14-16-6-2-1-3-7-16)20-22(29-23)30(15-26-20)19-8-4-5-9-19/h1-3,6-7,15,17-19H,4-5,8-14,24H2,(H2,25,27,28,29).
What are the key properties of 2-N-(4-aminocyclohexyl)-6-N-benzyl-9-cyclopentylpurine-2,6-diamine?
2-N-(4-aminocyclohexyl)-6-N-benzyl-9-cyclopentylpurine-2,6-diamine has a molecular weight of 405.55 g/mol, XLogP of 4.24, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-aminocyclohexyl)-6-N-benzyl-9-cyclopentylpurine-2,6-diamine is sourced from PubChem (CID 3543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).