2-N-[(1R,2S)-2-aminocyclohexyl]-6-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine

C26H32N8 — CID 59118766

IUPAC2-N-[(1R,2S)-2-aminocyclohexyl]-6-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine
SMILESCC(C)n1cnc2c(NCc3ccc(-c4ccccc4)nc3)nc(N[C@@H]3CCCC[C@@H]3N)nc21
InChIInChI=1S/C26H32N8/c1-17(2)34-16-30-23-24(32-26(33-25(23)34)31-22-11-7-6-10-20(22)27)29-15-18-12-13-21(28-14-18)19-8-4-3-5-9-19/h3-5,8-9,12-14,16-17,20,22H,6-7,10-11,15,27H2,1-2H3,(H2,29,31,32,33)/t20-,22+/m0/s1
InChIKeyDWHDLMUVDFQSHY-RBBKRZOGSA-N
MW456.60 g/mol
LogP4.76
Rot. Bonds7

About 2-N-[(1R,2S)-2-aminocyclohexyl]-6-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine

2-N-[(1R,2S)-2-aminocyclohexyl]-6-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine (PubChem CID 59118766) has the molecular formula C26H32N8 and a molecular weight of 456.60 g/mol. Its IUPAC name is 2-N-[(1R,2S)-2-aminocyclohexyl]-6-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine.

Molecular Properties

Compound Name2-N-[(1R,2S)-2-aminocyclohexyl]-6-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine
PubChem CID59118766
Molecular FormulaC26H32N8
Molecular Weight456.60 g/mol
Exact Mass456.27
IUPAC Name2-N-[(1R,2S)-2-aminocyclohexyl]-6-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine
SMILESCC(C)n1cnc2c(NCc3ccc(-c4ccccc4)nc3)nc(N[C@@H]3CCCC[C@@H]3N)nc21
InChIInChI=1S/C26H32N8/c1-17(2)34-16-30-23-24(32-26(33-25(23)34)31-22-11-7-6-10-20(22)27)29-15-18-12-13-21(28-14-18)19-8-4-3-5-9-19/h3-5,8-9,12-14,16-17,20,22H,6-7,10-11,15,27H2,1-2H3,(H2,29,31,32,33)/t20-,22+/m0/s1
InChIKeyDWHDLMUVDFQSHY-RBBKRZOGSA-N
XLogP4.76
TPSA106.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.60
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Launch Full Analysis

Related Compounds

2-N-[(1R,2S)-2-aminocyclohexyl]-9-propan-2-yl-6-N-(pyridin-3-ylmethyl)purine-2,6-diamine
CID 59095048
2-[[[2-[[(1R,2R)-2-aminocyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol
CID 118736144
2-[5-[[[2-[(2-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]methyl]-2-pyridinyl]phenol
CID 154065175
(1S,2R,3R)-3-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]cyclohexane-1,2-diol
CID 46912952
butanenitrile;2-N-cyclohexyl-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine
CID 142220788
6-N-[[4-[3-(aminomethyl)phenyl]phenyl]methyl]-2-N-cyclohexyl-9-propan-2-ylpurine-2,6-diamine
CID 142220599
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-methylcyclohexyl)-6-N-[(3-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine
CID 20609885
2-N-[4-(butylamino)cyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine
CID 20609889
2-N-(2-aminocyclohexyl)-9-cyclopentyl-6-N-[[4-(3-fluorophenyl)phenyl]methyl]purine-2,6-diamine
CID 154065177
N-[4-[[6-[[6-(3-methoxyphenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide
CID 20609916
acetamide;6-N-[(4-bromophenyl)methyl]-2-N-cyclohexyl-9-propan-2-ylpurine-2,6-diamine
CID 142220838

Frequently Asked Questions

What is the IUPAC name of 2-N-[(1R,2S)-2-aminocyclohexyl]-6-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine?
The IUPAC name of 2-N-[(1R,2S)-2-aminocyclohexyl]-6-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine (CID 59118766) is 2-N-[(1R,2S)-2-aminocyclohexyl]-6-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine.
What is the SMILES notation for 2-N-[(1R,2S)-2-aminocyclohexyl]-6-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine?
The canonical SMILES for 2-N-[(1R,2S)-2-aminocyclohexyl]-6-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine is CC(C)n1cnc2c(NCc3ccc(-c4ccccc4)nc3)nc(N[C@@H]3CCCC[C@@H]3N)nc21.
What is the InChIKey of 2-N-[(1R,2S)-2-aminocyclohexyl]-6-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine?
The InChIKey is DWHDLMUVDFQSHY-RBBKRZOGSA-N. The full InChI is InChI=1S/C26H32N8/c1-17(2)34-16-30-23-24(32-26(33-25(23)34)31-22-11-7-6-10-20(22)27)29-15-18-12-13-21(28-14-18)19-8-4-3-5-9-19/h3-5,8-9,12-14,16-17,20,22H,6-7,10-11,15,27H2,1-2H3,(H2,29,31,32,33)/t20-,22+/m0/s1.
What are the key properties of 2-N-[(1R,2S)-2-aminocyclohexyl]-6-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine?
2-N-[(1R,2S)-2-aminocyclohexyl]-6-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine has a molecular weight of 456.60 g/mol, XLogP of 4.76, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(1R,2S)-2-aminocyclohexyl]-6-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine is sourced from PubChem (CID 59118766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).