2-[2-[(3R)-3-methylcyclohexyl]ethynyl]-9-[(4-nitrophenyl)methyl]-N-pentan-3-ylpurin-6-amine

C26H32N6O2 — CID 143121098

IUPAC2-[2-[(3R)-3-methylcyclohexyl]ethynyl]-9-[(4-nitrophenyl)methyl]-N-pentan-3-ylpurin-6-amine
SMILESCCC(CC)Nc1nc(C#CC2CCC[C@@H](C)C2)nc2c1ncn2Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H32N6O2/c1-4-21(5-2)28-25-24-26(30-23(29-25)14-11-19-8-6-7-18(3)15-19)31(17-27-24)16-20-9-12-22(13-10-20)32(33)34/h9-10,12-13,17-19,21H,4-8,15-16H2,1-3H3,(H,28,29,30)/t18-,19?/m1/s1
InChIKeyOPWHMRCVWODCBW-MRTLOADZSA-N
MW460.58 g/mol
LogP5.56
Rot. Bonds7

About 2-[2-[(3R)-3-methylcyclohexyl]ethynyl]-9-[(4-nitrophenyl)methyl]-N-pentan-3-ylpurin-6-amine

2-[2-[(3R)-3-methylcyclohexyl]ethynyl]-9-[(4-nitrophenyl)methyl]-N-pentan-3-ylpurin-6-amine (PubChem CID 143121098) has the molecular formula C26H32N6O2 and a molecular weight of 460.58 g/mol. Its IUPAC name is 2-[2-[(3R)-3-methylcyclohexyl]ethynyl]-9-[(4-nitrophenyl)methyl]-N-pentan-3-ylpurin-6-amine.

Molecular Properties

Compound Name2-[2-[(3R)-3-methylcyclohexyl]ethynyl]-9-[(4-nitrophenyl)methyl]-N-pentan-3-ylpurin-6-amine
PubChem CID143121098
Molecular FormulaC26H32N6O2
Molecular Weight460.58 g/mol
Exact Mass460.26
IUPAC Name2-[2-[(3R)-3-methylcyclohexyl]ethynyl]-9-[(4-nitrophenyl)methyl]-N-pentan-3-ylpurin-6-amine
SMILESCCC(CC)Nc1nc(C#CC2CCC[C@@H](C)C2)nc2c1ncn2Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H32N6O2/c1-4-21(5-2)28-25-24-26(30-23(29-25)14-11-19-8-6-7-18(3)15-19)31(17-27-24)16-20-9-12-22(13-10-20)32(33)34/h9-10,12-13,17-19,21H,4-8,15-16H2,1-3H3,(H,28,29,30)/t18-,19?/m1/s1
InChIKeyOPWHMRCVWODCBW-MRTLOADZSA-N
XLogP5.56
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.58
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

9-benzyl-2-[2-[(3R)-3-methylcyclohexyl]ethynyl]-N-pentan-3-ylpurin-6-amine
CID 143121119
trans-(1S,3R)-1-[2-[9-benzyl-6-(pentan-3-ylamino)purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol
CID 11561054
1-[2-[9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-(pentan-3-ylamino)purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol
CID 68892296
[4-methyl-1-[(4-nitrophenyl)methyl]piperidin-2-yl]methanamine
CID 103440433
2-[[[9-benzyl-2-[(2-hydroxy-2-methylpentan-3-yl)amino]purin-6-yl]amino]methyl]-4-nitrophenol
CID 66799390
2,6-dichloro-9-[(4-nitrophenyl)methyl]purine;2,6-dichloro-7H-purine
CID 158097191
4-[9-benzyl-6-(oxolan-2-ylmethylamino)purin-2-yl]-N-(4-nitrophenyl)piperazine-1-carboxamide
CID 23741940
9-[(2R)-2-methylbutyl]-2,6-bis[2-(4-nitrophenyl)ethoxy]purine
CID 160602471
5-nitro-2-(pentan-3-ylamino)pyridine-3-carbonitrile
CID 60678708
N-(4-methoxyphenyl)-4-[9-[(4-nitrophenyl)methyl]-6-(prop-2-enylamino)purin-2-yl]piperazine-1-carboxamide
CID 23963114
3-[(4-nitrophenyl)methyl]-7H-purin-6-one
CID 15741988
(1R)-1-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]propan-1-amine
CID 104942316

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3R)-3-methylcyclohexyl]ethynyl]-9-[(4-nitrophenyl)methyl]-N-pentan-3-ylpurin-6-amine?
The IUPAC name of 2-[2-[(3R)-3-methylcyclohexyl]ethynyl]-9-[(4-nitrophenyl)methyl]-N-pentan-3-ylpurin-6-amine (CID 143121098) is 2-[2-[(3R)-3-methylcyclohexyl]ethynyl]-9-[(4-nitrophenyl)methyl]-N-pentan-3-ylpurin-6-amine.
What is the SMILES notation for 2-[2-[(3R)-3-methylcyclohexyl]ethynyl]-9-[(4-nitrophenyl)methyl]-N-pentan-3-ylpurin-6-amine?
The canonical SMILES for 2-[2-[(3R)-3-methylcyclohexyl]ethynyl]-9-[(4-nitrophenyl)methyl]-N-pentan-3-ylpurin-6-amine is CCC(CC)Nc1nc(C#CC2CCC[C@@H](C)C2)nc2c1ncn2Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[2-[(3R)-3-methylcyclohexyl]ethynyl]-9-[(4-nitrophenyl)methyl]-N-pentan-3-ylpurin-6-amine?
The InChIKey is OPWHMRCVWODCBW-MRTLOADZSA-N. The full InChI is InChI=1S/C26H32N6O2/c1-4-21(5-2)28-25-24-26(30-23(29-25)14-11-19-8-6-7-18(3)15-19)31(17-27-24)16-20-9-12-22(13-10-20)32(33)34/h9-10,12-13,17-19,21H,4-8,15-16H2,1-3H3,(H,28,29,30)/t18-,19?/m1/s1.
What are the key properties of 2-[2-[(3R)-3-methylcyclohexyl]ethynyl]-9-[(4-nitrophenyl)methyl]-N-pentan-3-ylpurin-6-amine?
2-[2-[(3R)-3-methylcyclohexyl]ethynyl]-9-[(4-nitrophenyl)methyl]-N-pentan-3-ylpurin-6-amine has a molecular weight of 460.58 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3R)-3-methylcyclohexyl]ethynyl]-9-[(4-nitrophenyl)methyl]-N-pentan-3-ylpurin-6-amine is sourced from PubChem (CID 143121098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).