6-N-[[4-[3-(aminomethyl)phenyl]phenyl]methyl]-2-N-cyclohexyl-9-propan-2-ylpurine-2,6-diamine

C28H35N7 — CID 142220599

IUPAC6-N-[[4-[3-(aminomethyl)phenyl]phenyl]methyl]-2-N-cyclohexyl-9-propan-2-ylpurine-2,6-diamine
SMILESCC(C)n1cnc2c(NCc3ccc(-c4cccc(CN)c4)cc3)nc(NC3CCCCC3)nc21
InChIInChI=1S/C28H35N7/c1-19(2)35-18-31-25-26(33-28(34-27(25)35)32-24-9-4-3-5-10-24)30-17-20-11-13-22(14-12-20)23-8-6-7-21(15-23)16-29/h6-8,11-15,18-19,24H,3-5,9-10,16-17,29H2,1-2H3,(H2,30,32,33,34)
InChIKeyWURGIXLVJPHKFC-UHFFFAOYSA-N
MW469.64 g/mol
LogP5.89
Rot. Bonds8

About 6-N-[[4-[3-(aminomethyl)phenyl]phenyl]methyl]-2-N-cyclohexyl-9-propan-2-ylpurine-2,6-diamine

6-N-[[4-[3-(aminomethyl)phenyl]phenyl]methyl]-2-N-cyclohexyl-9-propan-2-ylpurine-2,6-diamine (PubChem CID 142220599) has the molecular formula C28H35N7 and a molecular weight of 469.64 g/mol. Its IUPAC name is 6-N-[[4-[3-(aminomethyl)phenyl]phenyl]methyl]-2-N-cyclohexyl-9-propan-2-ylpurine-2,6-diamine.

Molecular Properties

Compound Name6-N-[[4-[3-(aminomethyl)phenyl]phenyl]methyl]-2-N-cyclohexyl-9-propan-2-ylpurine-2,6-diamine
PubChem CID142220599
Molecular FormulaC28H35N7
Molecular Weight469.64 g/mol
Exact Mass469.30
IUPAC Name6-N-[[4-[3-(aminomethyl)phenyl]phenyl]methyl]-2-N-cyclohexyl-9-propan-2-ylpurine-2,6-diamine
SMILESCC(C)n1cnc2c(NCc3ccc(-c4cccc(CN)c4)cc3)nc(NC3CCCCC3)nc21
InChIInChI=1S/C28H35N7/c1-19(2)35-18-31-25-26(33-28(34-27(25)35)32-24-9-4-3-5-10-24)30-17-20-11-13-22(14-12-20)23-8-6-7-21(15-23)16-29/h6-8,11-15,18-19,24H,3-5,9-10,16-17,29H2,1-2H3,(H2,30,32,33,34)
InChIKeyWURGIXLVJPHKFC-UHFFFAOYSA-N
XLogP5.89
TPSA93.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.64
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-N-[[4-[3-(aminomethyl)phenyl]phenyl]methyl]-2-N-cyclohexyl-9-propan-2-ylpurine-2,6-diamine with MolForge

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Related Compounds

2-N-(4-methylcyclohexyl)-6-N-[(3-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine
CID 20609885
butanenitrile;2-N-cyclohexyl-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine
CID 142220788
2-N-cyclohexyl-6-N-[[4-(4-methylthiophen-2-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine;propan-1-amine
CID 142220718
N-[4-[[6-[[4-(3-methylphenyl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide
CID 20872337
acetamide;6-N-[(4-bromophenyl)methyl]-2-N-cyclohexyl-9-propan-2-ylpurine-2,6-diamine
CID 142220838
2-N-[4-(butylamino)cyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine
CID 20609889
2-N-(4-aminocyclohexyl)-6-N-[[4-(4-methylthiophen-2-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine
CID 20609860
N-[4-[[6-[[4-(3,5-dimethylphenyl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide
CID 23533442
2-N-[4-[bis(cyclopropylmethyl)amino]cyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-[4-(cyclopropylmethylamino)cyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine
CID 161116734
N'-[4-[[6-[[4-(4-fluorophenyl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]propanimidamide
CID 142017414
2-N-[(1R,2S)-2-aminocyclohexyl]-6-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine
CID 59118766
N-[4-[[6-[[4-(furan-3-yl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide
CID 23533443

Frequently Asked Questions

What is the IUPAC name of 6-N-[[4-[3-(aminomethyl)phenyl]phenyl]methyl]-2-N-cyclohexyl-9-propan-2-ylpurine-2,6-diamine?
The IUPAC name of 6-N-[[4-[3-(aminomethyl)phenyl]phenyl]methyl]-2-N-cyclohexyl-9-propan-2-ylpurine-2,6-diamine (CID 142220599) is 6-N-[[4-[3-(aminomethyl)phenyl]phenyl]methyl]-2-N-cyclohexyl-9-propan-2-ylpurine-2,6-diamine.
What is the SMILES notation for 6-N-[[4-[3-(aminomethyl)phenyl]phenyl]methyl]-2-N-cyclohexyl-9-propan-2-ylpurine-2,6-diamine?
The canonical SMILES for 6-N-[[4-[3-(aminomethyl)phenyl]phenyl]methyl]-2-N-cyclohexyl-9-propan-2-ylpurine-2,6-diamine is CC(C)n1cnc2c(NCc3ccc(-c4cccc(CN)c4)cc3)nc(NC3CCCCC3)nc21.
What is the InChIKey of 6-N-[[4-[3-(aminomethyl)phenyl]phenyl]methyl]-2-N-cyclohexyl-9-propan-2-ylpurine-2,6-diamine?
The InChIKey is WURGIXLVJPHKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7/c1-19(2)35-18-31-25-26(33-28(34-27(25)35)32-24-9-4-3-5-10-24)30-17-20-11-13-22(14-12-20)23-8-6-7-21(15-23)16-29/h6-8,11-15,18-19,24H,3-5,9-10,16-17,29H2,1-2H3,(H2,30,32,33,34).
What are the key properties of 6-N-[[4-[3-(aminomethyl)phenyl]phenyl]methyl]-2-N-cyclohexyl-9-propan-2-ylpurine-2,6-diamine?
6-N-[[4-[3-(aminomethyl)phenyl]phenyl]methyl]-2-N-cyclohexyl-9-propan-2-ylpurine-2,6-diamine has a molecular weight of 469.64 g/mol, XLogP of 5.89, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[[4-[3-(aminomethyl)phenyl]phenyl]methyl]-2-N-cyclohexyl-9-propan-2-ylpurine-2,6-diamine is sourced from PubChem (CID 142220599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).