2-[[[2-[[(1R,2R)-2-aminocyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol

C21H29N7O — CID 118736144

IUPAC2-[[[2-[[(1R,2R)-2-aminocyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol
SMILESCC(C)n1cnc2c(NCc3ccccc3O)nc(N[C@@H]3CCCC[C@H]3N)nc21
InChIInChI=1S/C21H29N7O/c1-13(2)28-12-24-18-19(23-11-14-7-3-6-10-17(14)29)26-21(27-20(18)28)25-16-9-5-4-8-15(16)22/h3,6-7,10,12-13,15-16,29H,4-5,8-9,11,22H2,1-2H3,(H2,23,25,26,27)/t15-,16-/m1/s1
InChIKeyNJSVKTBHWJBEQS-HZPDHXFCSA-N
MW395.51 g/mol
LogP3.41
Rot. Bonds6

About 2-[[[2-[[(1R,2R)-2-aminocyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol

2-[[[2-[[(1R,2R)-2-aminocyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol (PubChem CID 118736144) has the molecular formula C21H29N7O and a molecular weight of 395.51 g/mol. Its IUPAC name is 2-[[[2-[[(1R,2R)-2-aminocyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol.

Molecular Properties

Compound Name2-[[[2-[[(1R,2R)-2-aminocyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol
PubChem CID118736144
Molecular FormulaC21H29N7O
Molecular Weight395.51 g/mol
Exact Mass395.24
IUPAC Name2-[[[2-[[(1R,2R)-2-aminocyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol
SMILESCC(C)n1cnc2c(NCc3ccccc3O)nc(N[C@@H]3CCCC[C@H]3N)nc21
InChIInChI=1S/C21H29N7O/c1-13(2)28-12-24-18-19(23-11-14-7-3-6-10-17(14)29)26-21(27-20(18)28)25-16-9-5-4-8-15(16)22/h3,6-7,10,12-13,15-16,29H,4-5,8-9,11,22H2,1-2H3,(H2,23,25,26,27)/t15-,16-/m1/s1
InChIKeyNJSVKTBHWJBEQS-HZPDHXFCSA-N
XLogP3.41
TPSA113.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 2-[[[2-[[(1R,2R)-2-aminocyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-N-[(1R,2S)-2-aminocyclohexyl]-6-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine
CID 59118766
2-N-[(1R,2S)-2-aminocyclohexyl]-9-propan-2-yl-6-N-(pyridin-3-ylmethyl)purine-2,6-diamine
CID 59095048
5-N-(2-aminocyclohexyl)-7-N-[(2-aminophenyl)methyl]-3-propan-2-yltriazolo[4,5-d]pyrimidine-5,7-diamine
CID 68645993
2-[5-[[[2-[(2-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]methyl]-2-pyridinyl]phenol
CID 154065175
2-[3-[[2-[(2-aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]-5-chlorophenyl]acetamide
CID 172827524
[2-[[[5-[(2-aminocyclohexyl)amino]-3-propan-2-yltriazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl] acetate
CID 68645142
1-[[6-[(2-aminophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-ol
CID 46926797
N-[3-[[2-[[(1S,2R)-2-aminocyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]-5-methylphenyl]acetamide
CID 157289403
(1S,2R,3R)-3-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]cyclohexane-1,2-diol
CID 46912952
5-N-(2-aminocyclohexyl)-7-N-[(2-aminophenyl)methyl]-3-propan-2-yl-2H-pyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 68759271
acetamide;6-N-[(4-bromophenyl)methyl]-2-N-cyclohexyl-9-propan-2-ylpurine-2,6-diamine
CID 142220838
1-[2-[[[5-[(2-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone
CID 57472256

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-[[(1R,2R)-2-aminocyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol?
The IUPAC name of 2-[[[2-[[(1R,2R)-2-aminocyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol (CID 118736144) is 2-[[[2-[[(1R,2R)-2-aminocyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol.
What is the SMILES notation for 2-[[[2-[[(1R,2R)-2-aminocyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol?
The canonical SMILES for 2-[[[2-[[(1R,2R)-2-aminocyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol is CC(C)n1cnc2c(NCc3ccccc3O)nc(N[C@@H]3CCCC[C@H]3N)nc21.
What is the InChIKey of 2-[[[2-[[(1R,2R)-2-aminocyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol?
The InChIKey is NJSVKTBHWJBEQS-HZPDHXFCSA-N. The full InChI is InChI=1S/C21H29N7O/c1-13(2)28-12-24-18-19(23-11-14-7-3-6-10-17(14)29)26-21(27-20(18)28)25-16-9-5-4-8-15(16)22/h3,6-7,10,12-13,15-16,29H,4-5,8-9,11,22H2,1-2H3,(H2,23,25,26,27)/t15-,16-/m1/s1.
What are the key properties of 2-[[[2-[[(1R,2R)-2-aminocyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol?
2-[[[2-[[(1R,2R)-2-aminocyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol has a molecular weight of 395.51 g/mol, XLogP of 3.41, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-[[(1R,2R)-2-aminocyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol is sourced from PubChem (CID 118736144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).