9-cyclohexyl-2-N-(4-imidazol-1-ylphenyl)-6-N-(pyridin-3-ylmethyl)purine-2,6-diamine

C26H27N9 — CID 117089131

IUPAC9-cyclohexyl-2-N-(4-imidazol-1-ylphenyl)-6-N-(pyridin-3-ylmethyl)purine-2,6-diamine
SMILESc1cncc(CNc2nc(Nc3ccc(-n4ccnc4)cc3)nc3c2ncn3C2CCCCC2)c1
InChIInChI=1S/C26H27N9/c1-2-6-22(7-3-1)35-18-30-23-24(29-16-19-5-4-12-27-15-19)32-26(33-25(23)35)31-20-8-10-21(11-9-20)34-14-13-28-17-34/h4-5,8-15,17-18,22H,1-3,6-7,16H2,(H2,29,31,32,33)
InChIKeyVLASCSYJMFDKEK-UHFFFAOYSA-N
MW465.57 g/mol
LogP5.27
Rot. Bonds7

About 9-cyclohexyl-2-N-(4-imidazol-1-ylphenyl)-6-N-(pyridin-3-ylmethyl)purine-2,6-diamine

9-cyclohexyl-2-N-(4-imidazol-1-ylphenyl)-6-N-(pyridin-3-ylmethyl)purine-2,6-diamine (PubChem CID 117089131) has the molecular formula C26H27N9 and a molecular weight of 465.57 g/mol. Its IUPAC name is 9-cyclohexyl-2-N-(4-imidazol-1-ylphenyl)-6-N-(pyridin-3-ylmethyl)purine-2,6-diamine.

Molecular Properties

Compound Name9-cyclohexyl-2-N-(4-imidazol-1-ylphenyl)-6-N-(pyridin-3-ylmethyl)purine-2,6-diamine
PubChem CID117089131
Molecular FormulaC26H27N9
Molecular Weight465.57 g/mol
Exact Mass465.24
IUPAC Name9-cyclohexyl-2-N-(4-imidazol-1-ylphenyl)-6-N-(pyridin-3-ylmethyl)purine-2,6-diamine
SMILESc1cncc(CNc2nc(Nc3ccc(-n4ccnc4)cc3)nc3c2ncn3C2CCCCC2)c1
InChIInChI=1S/C26H27N9/c1-2-6-22(7-3-1)35-18-30-23-24(29-16-19-5-4-12-27-15-19)32-26(33-25(23)35)31-20-8-10-21(11-9-20)34-14-13-28-17-34/h4-5,8-15,17-18,22H,1-3,6-7,16H2,(H2,29,31,32,33)
InChIKeyVLASCSYJMFDKEK-UHFFFAOYSA-N
XLogP5.27
TPSA98.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.57
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 9-cyclohexyl-2-N-(4-imidazol-1-ylphenyl)-6-N-(pyridin-3-ylmethyl)purine-2,6-diamine with MolForge

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Related Compounds

6-N-benzyl-9-cyclohexyl-2-N-pyrazin-2-ylpurine-2,6-diamine
CID 117093752
6-N-benzyl-2-N-cyclohexyl-9-cyclopentylpurine-2,6-diamine
CID 59552324
9-cyclohexyl-6-N-propyl-2-N-pyridin-4-ylpurine-2,6-diamine
CID 117079255
9-cyclohexyl-2-N-quinolin-6-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117091931
6-N-(1H-benzimidazol-2-ylmethyl)-9-cyclohexyl-2-N-pyridin-4-ylpurine-2,6-diamine
CID 117085764
9-cyclohexyl-6-N-[2-(4-methoxyphenyl)ethyl]-2-N-pyridin-4-ylpurine-2,6-diamine
CID 117091730
9-phenyl-6-N-(pyridin-3-ylmethyl)-2-N-pyrimidin-2-ylpurine-2,6-diamine
CID 117080067
6-N-benzyl-9-phenyl-2-N-pyridin-3-ylpurine-2,6-diamine
CID 117083688
N-benzyl-9-cyclopentyl-2-iodopurin-6-amine
CID 6538908
6-N-(1H-benzimidazol-2-ylmethyl)-9-cyclohexyl-2-N-(4-morpholin-4-ylphenyl)purine-2,6-diamine
CID 117089964
4-[[9-cyclopentyl-6-[(4-pyrazol-1-ylphenyl)methylamino]purin-2-yl]amino]cyclohexan-1-ol
CID 90332835
N-benzyl-9-cyclopentyl-2-fluoropurin-6-amine
CID 118671240

Frequently Asked Questions

What is the IUPAC name of 9-cyclohexyl-2-N-(4-imidazol-1-ylphenyl)-6-N-(pyridin-3-ylmethyl)purine-2,6-diamine?
The IUPAC name of 9-cyclohexyl-2-N-(4-imidazol-1-ylphenyl)-6-N-(pyridin-3-ylmethyl)purine-2,6-diamine (CID 117089131) is 9-cyclohexyl-2-N-(4-imidazol-1-ylphenyl)-6-N-(pyridin-3-ylmethyl)purine-2,6-diamine.
What is the SMILES notation for 9-cyclohexyl-2-N-(4-imidazol-1-ylphenyl)-6-N-(pyridin-3-ylmethyl)purine-2,6-diamine?
The canonical SMILES for 9-cyclohexyl-2-N-(4-imidazol-1-ylphenyl)-6-N-(pyridin-3-ylmethyl)purine-2,6-diamine is c1cncc(CNc2nc(Nc3ccc(-n4ccnc4)cc3)nc3c2ncn3C2CCCCC2)c1.
What is the InChIKey of 9-cyclohexyl-2-N-(4-imidazol-1-ylphenyl)-6-N-(pyridin-3-ylmethyl)purine-2,6-diamine?
The InChIKey is VLASCSYJMFDKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N9/c1-2-6-22(7-3-1)35-18-30-23-24(29-16-19-5-4-12-27-15-19)32-26(33-25(23)35)31-20-8-10-21(11-9-20)34-14-13-28-17-34/h4-5,8-15,17-18,22H,1-3,6-7,16H2,(H2,29,31,32,33).
What are the key properties of 9-cyclohexyl-2-N-(4-imidazol-1-ylphenyl)-6-N-(pyridin-3-ylmethyl)purine-2,6-diamine?
9-cyclohexyl-2-N-(4-imidazol-1-ylphenyl)-6-N-(pyridin-3-ylmethyl)purine-2,6-diamine has a molecular weight of 465.57 g/mol, XLogP of 5.27, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclohexyl-2-N-(4-imidazol-1-ylphenyl)-6-N-(pyridin-3-ylmethyl)purine-2,6-diamine is sourced from PubChem (CID 117089131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).