N-(3-chlorophenyl)-9-ethyl-2-methylpurin-6-amine;2-methylcyclohexan-1-amine

C21H29ClN6 — CID 142220632

IUPACN-(3-chlorophenyl)-9-ethyl-2-methylpurin-6-amine;2-methylcyclohexan-1-amine
SMILESCC1CCCCC1N.CCn1cnc2c(Nc3cccc(Cl)c3)nc(C)nc21
InChIInChI=1S/C14H14ClN5.C7H15N/c1-3-20-8-16-12-13(17-9(2)18-14(12)20)19-11-6-4-5-10(15)7-11;1-6-4-2-3-5-7(6)8/h4-8H,3H2,1-2H3,(H,17,18,19);6-7H,2-5,8H2,1H3
InChIKeyUKTDEDVGZATPCC-UHFFFAOYSA-N
MW400.96 g/mol
LogP5.08
Rot. Bonds3

About N-(3-chlorophenyl)-9-ethyl-2-methylpurin-6-amine;2-methylcyclohexan-1-amine

N-(3-chlorophenyl)-9-ethyl-2-methylpurin-6-amine;2-methylcyclohexan-1-amine (PubChem CID 142220632) has the molecular formula C21H29ClN6 and a molecular weight of 400.96 g/mol. Its IUPAC name is N-(3-chlorophenyl)-9-ethyl-2-methylpurin-6-amine;2-methylcyclohexan-1-amine.

Molecular Properties

Compound NameN-(3-chlorophenyl)-9-ethyl-2-methylpurin-6-amine;2-methylcyclohexan-1-amine
PubChem CID142220632
Molecular FormulaC21H29ClN6
Molecular Weight400.96 g/mol
Exact Mass400.21
IUPAC NameN-(3-chlorophenyl)-9-ethyl-2-methylpurin-6-amine;2-methylcyclohexan-1-amine
SMILESCC1CCCCC1N.CCn1cnc2c(Nc3cccc(Cl)c3)nc(C)nc21
InChIInChI=1S/C14H14ClN5.C7H15N/c1-3-20-8-16-12-13(17-9(2)18-14(12)20)19-11-6-4-5-10(15)7-11;1-6-4-2-3-5-7(6)8/h4-8H,3H2,1-2H3,(H,17,18,19);6-7H,2-5,8H2,1H3
InChIKeyUKTDEDVGZATPCC-UHFFFAOYSA-N
XLogP5.08
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.96
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-N-(3-chlorophenyl)-9-ethylpurin-6-amine
CID 11001320
2-[[(2'R)-2'-aminospiro[bicyclo[1.1.0]butane-2,1'-cyclohexane]-1-yl]methyl]-N-(3-chlorophenyl)-9-ethylpurin-6-amine
CID 142220803
N-(3-chlorophenyl)-9-ethylpurin-6-amine
CID 57203375
6-N-(3-chlorophenyl)-9-propan-2-ylpurine-2,6-diamine
CID 141182611
6-anilino-9-ethylpurine-2-carbonitrile
CID 68620644
9-ethyl-N-(3-ethylphenyl)purin-6-amine;2-propyloxolane
CID 165126933
2-N-(2-aminocyclohexyl)-4-N-(3-chlorophenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 139423272
N-[4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]-2-methylphenyl]benzenesulfonamide
CID 23504668
N-[3-[[2-[3-(dimethylamino)pyrrolidin-1-yl]-9-ethylpurin-6-yl]amino]phenyl]-3-(4-methylphenyl)prop-2-ynamide
CID 162646306
3-[[9-ethyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]purin-6-yl]amino]benzonitrile
CID 23917732
3-N-[9-[2-(4-aminophenyl)ethyl]-2-fluoropurin-6-yl]benzene-1,3-diamine
CID 44570376
6-(3-chloroanilino)-N-cyclohexyl-2-methylpyrimidine-4-carboxamide
CID 109364026

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-9-ethyl-2-methylpurin-6-amine;2-methylcyclohexan-1-amine?
The IUPAC name of N-(3-chlorophenyl)-9-ethyl-2-methylpurin-6-amine;2-methylcyclohexan-1-amine (CID 142220632) is N-(3-chlorophenyl)-9-ethyl-2-methylpurin-6-amine;2-methylcyclohexan-1-amine.
What is the SMILES notation for N-(3-chlorophenyl)-9-ethyl-2-methylpurin-6-amine;2-methylcyclohexan-1-amine?
The canonical SMILES for N-(3-chlorophenyl)-9-ethyl-2-methylpurin-6-amine;2-methylcyclohexan-1-amine is CC1CCCCC1N.CCn1cnc2c(Nc3cccc(Cl)c3)nc(C)nc21.
What is the InChIKey of N-(3-chlorophenyl)-9-ethyl-2-methylpurin-6-amine;2-methylcyclohexan-1-amine?
The InChIKey is UKTDEDVGZATPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN5.C7H15N/c1-3-20-8-16-12-13(17-9(2)18-14(12)20)19-11-6-4-5-10(15)7-11;1-6-4-2-3-5-7(6)8/h4-8H,3H2,1-2H3,(H,17,18,19);6-7H,2-5,8H2,1H3.
What are the key properties of N-(3-chlorophenyl)-9-ethyl-2-methylpurin-6-amine;2-methylcyclohexan-1-amine?
N-(3-chlorophenyl)-9-ethyl-2-methylpurin-6-amine;2-methylcyclohexan-1-amine has a molecular weight of 400.96 g/mol, XLogP of 5.08, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-9-ethyl-2-methylpurin-6-amine;2-methylcyclohexan-1-amine is sourced from PubChem (CID 142220632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).