2-N-[(1R,2S)-2-aminocyclohexyl]-6-N-(3-chlorophenyl)-9-ethylpurine-2,6-diamine;hydrochloride

C19H25Cl2N7 — CID 11957495

IUPAC2-N-[(1R,2S)-2-aminocyclohexyl]-6-N-(3-chlorophenyl)-9-ethylpurine-2,6-diamine;hydrochloride
SMILESCCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@@H]3CCCC[C@@H]3N)nc21.Cl
InChIInChI=1S/C19H24ClN7.ClH/c1-2-27-11-22-16-17(23-13-7-5-6-12(20)10-13)25-19(26-18(16)27)24-15-9-4-3-8-14(15)21;/h5-7,10-11,14-15H,2-4,8-9,21H2,1H3,(H2,23,24,25,26);1H/t14-,15+;/m0./s1
InChIKeyGDCXPZPXAWTYJM-LDXVYITESA-N
MW422.36 g/mol
LogP4.35
Rot. Bonds5

About 2-N-[(1R,2S)-2-aminocyclohexyl]-6-N-(3-chlorophenyl)-9-ethylpurine-2,6-diamine;hydrochloride

2-N-[(1R,2S)-2-aminocyclohexyl]-6-N-(3-chlorophenyl)-9-ethylpurine-2,6-diamine;hydrochloride (PubChem CID 11957495) has the molecular formula C19H25Cl2N7 and a molecular weight of 422.36 g/mol. Its IUPAC name is 2-N-[(1R,2S)-2-aminocyclohexyl]-6-N-(3-chlorophenyl)-9-ethylpurine-2,6-diamine;hydrochloride.

Molecular Properties

Compound Name2-N-[(1R,2S)-2-aminocyclohexyl]-6-N-(3-chlorophenyl)-9-ethylpurine-2,6-diamine;hydrochloride
PubChem CID11957495
Molecular FormulaC19H25Cl2N7
Molecular Weight422.36 g/mol
Exact Mass421.15
IUPAC Name2-N-[(1R,2S)-2-aminocyclohexyl]-6-N-(3-chlorophenyl)-9-ethylpurine-2,6-diamine;hydrochloride
SMILESCCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@@H]3CCCC[C@@H]3N)nc21.Cl
InChIInChI=1S/C19H24ClN7.ClH/c1-2-27-11-22-16-17(23-13-7-5-6-12(20)10-13)25-19(26-18(16)27)24-15-9-4-3-8-14(15)21;/h5-7,10-11,14-15H,2-4,8-9,21H2,1H3,(H2,23,24,25,26);1H/t14-,15+;/m0./s1
InChIKeyGDCXPZPXAWTYJM-LDXVYITESA-N
XLogP4.35
TPSA93.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.36
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-N-[(1R,2S)-2-aminocyclohexyl]-6-N-(3-chlorophenyl)-9-ethylpurine-2,6-diamine;hydrochloride with MolForge

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Related Compounds

Purvalanol A
CID 456214
2-({6-[(3-Chlorophenyl)amino]-9-isopropyl-9H-purin-2-yl}amino)ethanol
CID 2856
Cgp74514A
CID 2794188
IRAK4 inhibitor rac-45
CID 25169383
N2-[4-(4-methylpiperazin-1-yl)phenyl]-N8-phenyl-9-propan-2-yl-purine-2,8-diamine
CID 54759842
8-(2-Chlorophenylamino)-2-(2,6-difluorophenylamino)-9-ethyl-9H-purine-1,7-diium
CID 6852209
(2S)-2-({6-[(3-Amino-5-chlorophenyl)amino]-9-isopropyl-9H-purin-2-yl}amino)-3-methyl-1-butanol
CID 6914609
NS13001
CID 44472568
Diphenyl purine derivative 1
CID 71714624
N2-[(1R,2S)-2-Aminocyclohexyl]-N6-(3-chlorophenyl)-9-ethyl-9H-purine-2,6-diamine
CID 5327151
2,4-Disubstituted Pyrimidine 2i
CID 5329422
1-{6-[(3,4-dichlorophenyl)amino]-9-isopropyl-9H-purin-2-yl}-3-methylpent-1-yn-3-ol
CID 6538968

Frequently Asked Questions

What is the IUPAC name of 2-N-[(1R,2S)-2-aminocyclohexyl]-6-N-(3-chlorophenyl)-9-ethylpurine-2,6-diamine;hydrochloride?
The IUPAC name of 2-N-[(1R,2S)-2-aminocyclohexyl]-6-N-(3-chlorophenyl)-9-ethylpurine-2,6-diamine;hydrochloride (CID 11957495) is 2-N-[(1R,2S)-2-aminocyclohexyl]-6-N-(3-chlorophenyl)-9-ethylpurine-2,6-diamine;hydrochloride.
What is the SMILES notation for 2-N-[(1R,2S)-2-aminocyclohexyl]-6-N-(3-chlorophenyl)-9-ethylpurine-2,6-diamine;hydrochloride?
The canonical SMILES for 2-N-[(1R,2S)-2-aminocyclohexyl]-6-N-(3-chlorophenyl)-9-ethylpurine-2,6-diamine;hydrochloride is CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@@H]3CCCC[C@@H]3N)nc21.Cl.
What is the InChIKey of 2-N-[(1R,2S)-2-aminocyclohexyl]-6-N-(3-chlorophenyl)-9-ethylpurine-2,6-diamine;hydrochloride?
The InChIKey is GDCXPZPXAWTYJM-LDXVYITESA-N. The full InChI is InChI=1S/C19H24ClN7.ClH/c1-2-27-11-22-16-17(23-13-7-5-6-12(20)10-13)25-19(26-18(16)27)24-15-9-4-3-8-14(15)21;/h5-7,10-11,14-15H,2-4,8-9,21H2,1H3,(H2,23,24,25,26);1H/t14-,15+;/m0./s1.
What are the key properties of 2-N-[(1R,2S)-2-aminocyclohexyl]-6-N-(3-chlorophenyl)-9-ethylpurine-2,6-diamine;hydrochloride?
2-N-[(1R,2S)-2-aminocyclohexyl]-6-N-(3-chlorophenyl)-9-ethylpurine-2,6-diamine;hydrochloride has a molecular weight of 422.36 g/mol, XLogP of 4.35, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(1R,2S)-2-aminocyclohexyl]-6-N-(3-chlorophenyl)-9-ethylpurine-2,6-diamine;hydrochloride is sourced from PubChem (CID 11957495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).