2-N-(4-aminocyclohexyl)-9-cyclopentyl-8-N-[(4-methoxyphenyl)methyl]purine-2,8-diamine;dihydrochloride

C24H35Cl2N7O — CID 70279442

IUPAC2-N-(4-aminocyclohexyl)-9-cyclopentyl-8-N-[(4-methoxyphenyl)methyl]purine-2,8-diamine;dihydrochloride
SMILESCOc1ccc(CNc2nc3cnc(NC4CCC(N)CC4)nc3n2C2CCCC2)cc1.Cl.Cl
InChIInChI=1S/C24H33N7O.2ClH/c1-32-20-12-6-16(7-13-20)14-27-24-29-21-15-26-23(28-18-10-8-17(25)9-11-18)30-22(21)31(24)19-4-2-3-5-19;;/h6-7,12-13,15,17-19H,2-5,8-11,14,25H2,1H3,(H,27,29)(H,26,28,30);2*1H
InChIKeyTVTBIJOHLSVLTD-UHFFFAOYSA-N
MW508.50 g/mol
LogP5.09
Rot. Bonds7

About 2-N-(4-aminocyclohexyl)-9-cyclopentyl-8-N-[(4-methoxyphenyl)methyl]purine-2,8-diamine;dihydrochloride

2-N-(4-aminocyclohexyl)-9-cyclopentyl-8-N-[(4-methoxyphenyl)methyl]purine-2,8-diamine;dihydrochloride (PubChem CID 70279442) has the molecular formula C24H35Cl2N7O and a molecular weight of 508.50 g/mol. Its IUPAC name is 2-N-(4-aminocyclohexyl)-9-cyclopentyl-8-N-[(4-methoxyphenyl)methyl]purine-2,8-diamine;dihydrochloride.

Molecular Properties

Compound Name2-N-(4-aminocyclohexyl)-9-cyclopentyl-8-N-[(4-methoxyphenyl)methyl]purine-2,8-diamine;dihydrochloride
PubChem CID70279442
Molecular FormulaC24H35Cl2N7O
Molecular Weight508.50 g/mol
Exact Mass507.23
IUPAC Name2-N-(4-aminocyclohexyl)-9-cyclopentyl-8-N-[(4-methoxyphenyl)methyl]purine-2,8-diamine;dihydrochloride
SMILESCOc1ccc(CNc2nc3cnc(NC4CCC(N)CC4)nc3n2C2CCCC2)cc1.Cl.Cl
InChIInChI=1S/C24H33N7O.2ClH/c1-32-20-12-6-16(7-13-20)14-27-24-29-21-15-26-23(28-18-10-8-17(25)9-11-18)30-22(21)31(24)19-4-2-3-5-19;;/h6-7,12-13,15,17-19H,2-5,8-11,14,25H2,1H3,(H,27,29)(H,26,28,30);2*1H
InChIKeyTVTBIJOHLSVLTD-UHFFFAOYSA-N
XLogP5.09
TPSA102.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.50
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-aminocyclohexyl)-9-cyclopentyl-8-N-[(4-methoxyphenyl)methyl]purine-2,8-diamine;dihydrochloride?
The IUPAC name of 2-N-(4-aminocyclohexyl)-9-cyclopentyl-8-N-[(4-methoxyphenyl)methyl]purine-2,8-diamine;dihydrochloride (CID 70279442) is 2-N-(4-aminocyclohexyl)-9-cyclopentyl-8-N-[(4-methoxyphenyl)methyl]purine-2,8-diamine;dihydrochloride.
What is the SMILES notation for 2-N-(4-aminocyclohexyl)-9-cyclopentyl-8-N-[(4-methoxyphenyl)methyl]purine-2,8-diamine;dihydrochloride?
The canonical SMILES for 2-N-(4-aminocyclohexyl)-9-cyclopentyl-8-N-[(4-methoxyphenyl)methyl]purine-2,8-diamine;dihydrochloride is COc1ccc(CNc2nc3cnc(NC4CCC(N)CC4)nc3n2C2CCCC2)cc1.Cl.Cl.
What is the InChIKey of 2-N-(4-aminocyclohexyl)-9-cyclopentyl-8-N-[(4-methoxyphenyl)methyl]purine-2,8-diamine;dihydrochloride?
The InChIKey is TVTBIJOHLSVLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7O.2ClH/c1-32-20-12-6-16(7-13-20)14-27-24-29-21-15-26-23(28-18-10-8-17(25)9-11-18)30-22(21)31(24)19-4-2-3-5-19;;/h6-7,12-13,15,17-19H,2-5,8-11,14,25H2,1H3,(H,27,29)(H,26,28,30);2*1H.
What are the key properties of 2-N-(4-aminocyclohexyl)-9-cyclopentyl-8-N-[(4-methoxyphenyl)methyl]purine-2,8-diamine;dihydrochloride?
2-N-(4-aminocyclohexyl)-9-cyclopentyl-8-N-[(4-methoxyphenyl)methyl]purine-2,8-diamine;dihydrochloride has a molecular weight of 508.50 g/mol, XLogP of 5.09, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-aminocyclohexyl)-9-cyclopentyl-8-N-[(4-methoxyphenyl)methyl]purine-2,8-diamine;dihydrochloride is sourced from PubChem (CID 70279442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).