2-N-(4-aminocyclohexyl)-6-N-[2-(4-bromophenyl)ethyl]-9-propan-2-ylpurine-2,6-diamine

C22H30BrN7 — CID 20609928

IUPAC2-N-(4-aminocyclohexyl)-6-N-[2-(4-bromophenyl)ethyl]-9-propan-2-ylpurine-2,6-diamine
SMILESCC(C)n1cnc2c(NCCc3ccc(Br)cc3)nc(NC3CCC(N)CC3)nc21
InChIInChI=1S/C22H30BrN7/c1-14(2)30-13-26-19-20(25-12-11-15-3-5-16(23)6-4-15)28-22(29-21(19)30)27-18-9-7-17(24)8-10-18/h3-6,13-14,17-18H,7-12,24H2,1-2H3,(H2,25,27,28,29)
InChIKeyNBGJVUDDPUQRFJ-UHFFFAOYSA-N
MW472.44 g/mol
LogP4.51
Rot. Bonds7

About 2-N-(4-aminocyclohexyl)-6-N-[2-(4-bromophenyl)ethyl]-9-propan-2-ylpurine-2,6-diamine

2-N-(4-aminocyclohexyl)-6-N-[2-(4-bromophenyl)ethyl]-9-propan-2-ylpurine-2,6-diamine (PubChem CID 20609928) has the molecular formula C22H30BrN7 and a molecular weight of 472.44 g/mol. Its IUPAC name is 2-N-(4-aminocyclohexyl)-6-N-[2-(4-bromophenyl)ethyl]-9-propan-2-ylpurine-2,6-diamine.

Molecular Properties

Compound Name2-N-(4-aminocyclohexyl)-6-N-[2-(4-bromophenyl)ethyl]-9-propan-2-ylpurine-2,6-diamine
PubChem CID20609928
Molecular FormulaC22H30BrN7
Molecular Weight472.44 g/mol
Exact Mass471.17
IUPAC Name2-N-(4-aminocyclohexyl)-6-N-[2-(4-bromophenyl)ethyl]-9-propan-2-ylpurine-2,6-diamine
SMILESCC(C)n1cnc2c(NCCc3ccc(Br)cc3)nc(NC3CCC(N)CC3)nc21
InChIInChI=1S/C22H30BrN7/c1-14(2)30-13-26-19-20(25-12-11-15-3-5-16(23)6-4-15)28-22(29-21(19)30)27-18-9-7-17(24)8-10-18/h3-6,13-14,17-18H,7-12,24H2,1-2H3,(H2,25,27,28,29)
InChIKeyNBGJVUDDPUQRFJ-UHFFFAOYSA-N
XLogP4.51
TPSA93.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.44
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

acetamide;6-N-[(4-bromophenyl)methyl]-2-N-cyclohexyl-9-propan-2-ylpurine-2,6-diamine
CID 142220838
2-N-(4-aminocyclohexyl)-6-N-[[4-(4-methylthiophen-2-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine
CID 20609860
2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(6-thiophen-2-yl-3-pyridinyl)methyl]purine-2,6-diamine;hydrochloride
CID 45483765
2-N-(4-aminocyclohexyl)-6-N-[[5-(furan-2-yl)thiophen-2-yl]methyl]-9-propan-2-ylpurine-2,6-diamine
CID 45483800
2-N-(4-aminocyclohexyl)-6-N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-9-propan-2-ylpurine-2,6-diamine;hydrochloride
CID 45483749
2-N-cyclohexyl-6-N-[2-(2-phenyl-1H-imidazol-5-yl)ethyl]-9-propan-2-ylpurine-2,6-diamine
CID 142220704
2-N-[4-(butylamino)cyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine
CID 20609889
6-N-[[4-[3-(aminomethyl)phenyl]phenyl]methyl]-2-N-cyclohexyl-9-propan-2-ylpurine-2,6-diamine
CID 142220599
2-N-(4-methylcyclohexyl)-6-N-[(3-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine
CID 20609885
N'-[4-[[6-[[4-(4-fluorophenyl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]propanimidamide
CID 142017414
N-[4-[[6-[[4-(3,5-dimethylphenyl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide
CID 23533442
4-[4-[[2-[(4-aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]piperidin-1-yl]sulfonylbenzonitrile
CID 20762149

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-aminocyclohexyl)-6-N-[2-(4-bromophenyl)ethyl]-9-propan-2-ylpurine-2,6-diamine?
The IUPAC name of 2-N-(4-aminocyclohexyl)-6-N-[2-(4-bromophenyl)ethyl]-9-propan-2-ylpurine-2,6-diamine (CID 20609928) is 2-N-(4-aminocyclohexyl)-6-N-[2-(4-bromophenyl)ethyl]-9-propan-2-ylpurine-2,6-diamine.
What is the SMILES notation for 2-N-(4-aminocyclohexyl)-6-N-[2-(4-bromophenyl)ethyl]-9-propan-2-ylpurine-2,6-diamine?
The canonical SMILES for 2-N-(4-aminocyclohexyl)-6-N-[2-(4-bromophenyl)ethyl]-9-propan-2-ylpurine-2,6-diamine is CC(C)n1cnc2c(NCCc3ccc(Br)cc3)nc(NC3CCC(N)CC3)nc21.
What is the InChIKey of 2-N-(4-aminocyclohexyl)-6-N-[2-(4-bromophenyl)ethyl]-9-propan-2-ylpurine-2,6-diamine?
The InChIKey is NBGJVUDDPUQRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30BrN7/c1-14(2)30-13-26-19-20(25-12-11-15-3-5-16(23)6-4-15)28-22(29-21(19)30)27-18-9-7-17(24)8-10-18/h3-6,13-14,17-18H,7-12,24H2,1-2H3,(H2,25,27,28,29).
What are the key properties of 2-N-(4-aminocyclohexyl)-6-N-[2-(4-bromophenyl)ethyl]-9-propan-2-ylpurine-2,6-diamine?
2-N-(4-aminocyclohexyl)-6-N-[2-(4-bromophenyl)ethyl]-9-propan-2-ylpurine-2,6-diamine has a molecular weight of 472.44 g/mol, XLogP of 4.51, 7 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-[2-(4-bromophenyl)ethyl]-9-propan-2-ylpurine-2,6-diamine is sourced from PubChem (CID 20609928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).