N-tert-butyl-2-chloro-9-(oxan-2-yl)-8-propan-2-ylpurin-6-amine

C17H26ClN5O — CID 87835628

IUPACN-tert-butyl-2-chloro-9-(oxan-2-yl)-8-propan-2-ylpurin-6-amine
SMILESCC(C)c1nc2c(NC(C)(C)C)nc(Cl)nc2n1C1CCCCO1
InChIInChI=1S/C17H26ClN5O/c1-10(2)14-19-12-13(22-17(3,4)5)20-16(18)21-15(12)23(14)11-8-6-7-9-24-11/h10-11H,6-9H2,1-5H3,(H,20,21,22)
InChIKeyFDOVIRJGJOBGMI-UHFFFAOYSA-N
MW351.88 g/mol
LogP4.51
Rot. Bonds3

About N-tert-butyl-2-chloro-9-(oxan-2-yl)-8-propan-2-ylpurin-6-amine

N-tert-butyl-2-chloro-9-(oxan-2-yl)-8-propan-2-ylpurin-6-amine (PubChem CID 87835628) has the molecular formula C17H26ClN5O and a molecular weight of 351.88 g/mol. Its IUPAC name is N-tert-butyl-2-chloro-9-(oxan-2-yl)-8-propan-2-ylpurin-6-amine.

Molecular Properties

Compound NameN-tert-butyl-2-chloro-9-(oxan-2-yl)-8-propan-2-ylpurin-6-amine
PubChem CID87835628
Molecular FormulaC17H26ClN5O
Molecular Weight351.88 g/mol
Exact Mass351.18
IUPAC NameN-tert-butyl-2-chloro-9-(oxan-2-yl)-8-propan-2-ylpurin-6-amine
SMILESCC(C)c1nc2c(NC(C)(C)C)nc(Cl)nc2n1C1CCCCO1
InChIInChI=1S/C17H26ClN5O/c1-10(2)14-19-12-13(22-17(3,4)5)20-16(18)21-15(12)23(14)11-8-6-7-9-24-11/h10-11H,6-9H2,1-5H3,(H,20,21,22)
InChIKeyFDOVIRJGJOBGMI-UHFFFAOYSA-N
XLogP4.51
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.88
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-tert-butyl-2-chloro-9-(oxan-2-yl)-8-propan-2-ylpurin-6-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-chloro-9-(oxan-2-yl)-8-propan-2-ylpurin-6-amine?
The IUPAC name of N-tert-butyl-2-chloro-9-(oxan-2-yl)-8-propan-2-ylpurin-6-amine (CID 87835628) is N-tert-butyl-2-chloro-9-(oxan-2-yl)-8-propan-2-ylpurin-6-amine.
What is the SMILES notation for N-tert-butyl-2-chloro-9-(oxan-2-yl)-8-propan-2-ylpurin-6-amine?
The canonical SMILES for N-tert-butyl-2-chloro-9-(oxan-2-yl)-8-propan-2-ylpurin-6-amine is CC(C)c1nc2c(NC(C)(C)C)nc(Cl)nc2n1C1CCCCO1.
What is the InChIKey of N-tert-butyl-2-chloro-9-(oxan-2-yl)-8-propan-2-ylpurin-6-amine?
The InChIKey is FDOVIRJGJOBGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN5O/c1-10(2)14-19-12-13(22-17(3,4)5)20-16(18)21-15(12)23(14)11-8-6-7-9-24-11/h10-11H,6-9H2,1-5H3,(H,20,21,22).
What are the key properties of N-tert-butyl-2-chloro-9-(oxan-2-yl)-8-propan-2-ylpurin-6-amine?
N-tert-butyl-2-chloro-9-(oxan-2-yl)-8-propan-2-ylpurin-6-amine has a molecular weight of 351.88 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-chloro-9-(oxan-2-yl)-8-propan-2-ylpurin-6-amine is sourced from PubChem (CID 87835628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).