N-[9-tert-butyl-8-(4,4-dimethylpentylamino)purin-6-yl]-2-methylpropanamide

C20H34N6O — CID 159801167

IUPACN-[9-tert-butyl-8-(4,4-dimethylpentylamino)purin-6-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ncnc2c1nc(NCCCC(C)(C)C)n2C(C)(C)C
InChIInChI=1S/C20H34N6O/c1-13(2)17(27)25-15-14-16(23-12-22-15)26(20(6,7)8)18(24-14)21-11-9-10-19(3,4)5/h12-13H,9-11H2,1-8H3,(H,21,24)(H,22,23,25,27)
InChIKeySEERFYHKTOTBKI-UHFFFAOYSA-N
MW374.53 g/mol
LogP4.41
Rot. Bonds6

About N-[9-tert-butyl-8-(4,4-dimethylpentylamino)purin-6-yl]-2-methylpropanamide

N-[9-tert-butyl-8-(4,4-dimethylpentylamino)purin-6-yl]-2-methylpropanamide (PubChem CID 159801167) has the molecular formula C20H34N6O and a molecular weight of 374.53 g/mol. Its IUPAC name is N-[9-tert-butyl-8-(4,4-dimethylpentylamino)purin-6-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[9-tert-butyl-8-(4,4-dimethylpentylamino)purin-6-yl]-2-methylpropanamide
PubChem CID159801167
Molecular FormulaC20H34N6O
Molecular Weight374.53 g/mol
Exact Mass374.28
IUPAC NameN-[9-tert-butyl-8-(4,4-dimethylpentylamino)purin-6-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ncnc2c1nc(NCCCC(C)(C)C)n2C(C)(C)C
InChIInChI=1S/C20H34N6O/c1-13(2)17(27)25-15-14-16(23-12-22-15)26(20(6,7)8)18(24-14)21-11-9-10-19(3,4)5/h12-13H,9-11H2,1-8H3,(H,21,24)(H,22,23,25,27)
InChIKeySEERFYHKTOTBKI-UHFFFAOYSA-N
XLogP4.41
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[9-tert-butyl-8-(4,4-dimethylpentylamino)purin-6-yl]-2-methylpropanamide?
The IUPAC name of N-[9-tert-butyl-8-(4,4-dimethylpentylamino)purin-6-yl]-2-methylpropanamide (CID 159801167) is N-[9-tert-butyl-8-(4,4-dimethylpentylamino)purin-6-yl]-2-methylpropanamide.
What is the SMILES notation for N-[9-tert-butyl-8-(4,4-dimethylpentylamino)purin-6-yl]-2-methylpropanamide?
The canonical SMILES for N-[9-tert-butyl-8-(4,4-dimethylpentylamino)purin-6-yl]-2-methylpropanamide is CC(C)C(=O)Nc1ncnc2c1nc(NCCCC(C)(C)C)n2C(C)(C)C.
What is the InChIKey of N-[9-tert-butyl-8-(4,4-dimethylpentylamino)purin-6-yl]-2-methylpropanamide?
The InChIKey is SEERFYHKTOTBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N6O/c1-13(2)17(27)25-15-14-16(23-12-22-15)26(20(6,7)8)18(24-14)21-11-9-10-19(3,4)5/h12-13H,9-11H2,1-8H3,(H,21,24)(H,22,23,25,27).
What are the key properties of N-[9-tert-butyl-8-(4,4-dimethylpentylamino)purin-6-yl]-2-methylpropanamide?
N-[9-tert-butyl-8-(4,4-dimethylpentylamino)purin-6-yl]-2-methylpropanamide has a molecular weight of 374.53 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-tert-butyl-8-(4,4-dimethylpentylamino)purin-6-yl]-2-methylpropanamide is sourced from PubChem (CID 159801167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).