2-N-(4-aminocyclohexyl)-6-N-benzyl-9-(oxolan-3-yl)purine-2,6-diamine;dihydrochloride

C22H31Cl2N7O — CID 18457591

IUPAC2-N-(4-aminocyclohexyl)-6-N-benzyl-9-(oxolan-3-yl)purine-2,6-diamine;dihydrochloride
SMILESCl.Cl.NC1CCC(Nc2nc(NCc3ccccc3)c3ncn(C4CCOC4)c3n2)CC1
InChIInChI=1S/C22H29N7O.2ClH/c23-16-6-8-17(9-7-16)26-22-27-20(24-12-15-4-2-1-3-5-15)19-21(28-22)29(14-25-19)18-10-11-30-13-18;;/h1-5,14,16-18H,6-13,23H2,(H2,24,26,27,28);2*1H
InChIKeyCTZQJPLXJFNKLY-UHFFFAOYSA-N
MW480.44 g/mol
LogP3.93
Rot. Bonds6

About 2-N-(4-aminocyclohexyl)-6-N-benzyl-9-(oxolan-3-yl)purine-2,6-diamine;dihydrochloride

2-N-(4-aminocyclohexyl)-6-N-benzyl-9-(oxolan-3-yl)purine-2,6-diamine;dihydrochloride (PubChem CID 18457591) has the molecular formula C22H31Cl2N7O and a molecular weight of 480.44 g/mol. Its IUPAC name is 2-N-(4-aminocyclohexyl)-6-N-benzyl-9-(oxolan-3-yl)purine-2,6-diamine;dihydrochloride.

Molecular Properties

Compound Name2-N-(4-aminocyclohexyl)-6-N-benzyl-9-(oxolan-3-yl)purine-2,6-diamine;dihydrochloride
PubChem CID18457591
Molecular FormulaC22H31Cl2N7O
Molecular Weight480.44 g/mol
Exact Mass479.20
IUPAC Name2-N-(4-aminocyclohexyl)-6-N-benzyl-9-(oxolan-3-yl)purine-2,6-diamine;dihydrochloride
SMILESCl.Cl.NC1CCC(Nc2nc(NCc3ccccc3)c3ncn(C4CCOC4)c3n2)CC1
InChIInChI=1S/C22H29N7O.2ClH/c23-16-6-8-17(9-7-16)26-22-27-20(24-12-15-4-2-1-3-5-15)19-21(28-22)29(14-25-19)18-10-11-30-13-18;;/h1-5,14,16-18H,6-13,23H2,(H2,24,26,27,28);2*1H
InChIKeyCTZQJPLXJFNKLY-UHFFFAOYSA-N
XLogP3.93
TPSA102.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.44
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-N-(4-aminocyclohexyl)-6-N-benzyl-9-(oxolan-3-yl)purine-2,6-diamine;dihydrochloride with MolForge

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Related Compounds

6-N-benzyl-2-N-cyclohexyl-9-cyclopentylpurine-2,6-diamine
CID 59552324
2-N-(4-aminocyclohexyl)-6-N-benzyl-9-propylpurine-2,6-diamine
CID 18473319
2-N-(4-aminocyclohexyl)-6-N-[(4-chlorophenyl)methyl]-9-cyclopentylpurine-2,6-diamine
CID 18473431
ethyl 2-[[2-[(4-aminocyclohexyl)amino]-9-(oxolan-3-yl)purin-6-yl]amino]benzoate
CID 139938161
2-N-(4-aminocyclohexyl)-6-N-[(1-benzylpiperidin-4-yl)methyl]-9-cyclopentylpurine-2,6-diamine
CID 22896358
3-[[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]methyl]benzamide;dihydrochloride
CID 18457555
2-N-[(1R,3S)-4-amino-3-fluorocyclohexyl]-6-N-benzyl-9-cyclopentylpurine-2,6-diamine
CID 69348559
4-N-[9-cyclopentyl-6-[2-(2-phenylethyl)hydrazinyl]purin-2-yl]cyclohexane-1,4-diamine
CID 18473325
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[(6-thiophen-3-yl-3-pyridinyl)methyl]purine-2,6-diamine
CID 71817797
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-hexylpurine-2,6-diamine;dihydrochloride
CID 18473399
acetonitrile;2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-phenylpurine-2,6-diamine
CID 69349660
6-N-(4-aminocyclohexyl)-9-cyclopentyl-2-N-[1-[4-(2-phenylethoxy)butyl]piperidin-4-yl]purine-2,6-diamine
CID 10153104

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-aminocyclohexyl)-6-N-benzyl-9-(oxolan-3-yl)purine-2,6-diamine;dihydrochloride?
The IUPAC name of 2-N-(4-aminocyclohexyl)-6-N-benzyl-9-(oxolan-3-yl)purine-2,6-diamine;dihydrochloride (CID 18457591) is 2-N-(4-aminocyclohexyl)-6-N-benzyl-9-(oxolan-3-yl)purine-2,6-diamine;dihydrochloride.
What is the SMILES notation for 2-N-(4-aminocyclohexyl)-6-N-benzyl-9-(oxolan-3-yl)purine-2,6-diamine;dihydrochloride?
The canonical SMILES for 2-N-(4-aminocyclohexyl)-6-N-benzyl-9-(oxolan-3-yl)purine-2,6-diamine;dihydrochloride is Cl.Cl.NC1CCC(Nc2nc(NCc3ccccc3)c3ncn(C4CCOC4)c3n2)CC1.
What is the InChIKey of 2-N-(4-aminocyclohexyl)-6-N-benzyl-9-(oxolan-3-yl)purine-2,6-diamine;dihydrochloride?
The InChIKey is CTZQJPLXJFNKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O.2ClH/c23-16-6-8-17(9-7-16)26-22-27-20(24-12-15-4-2-1-3-5-15)19-21(28-22)29(14-25-19)18-10-11-30-13-18;;/h1-5,14,16-18H,6-13,23H2,(H2,24,26,27,28);2*1H.
What are the key properties of 2-N-(4-aminocyclohexyl)-6-N-benzyl-9-(oxolan-3-yl)purine-2,6-diamine;dihydrochloride?
2-N-(4-aminocyclohexyl)-6-N-benzyl-9-(oxolan-3-yl)purine-2,6-diamine;dihydrochloride has a molecular weight of 480.44 g/mol, XLogP of 3.93, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-aminocyclohexyl)-6-N-benzyl-9-(oxolan-3-yl)purine-2,6-diamine;dihydrochloride is sourced from PubChem (CID 18457591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).