tert-butyl 4-[2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate

C26H34N6O4 — CID 25072141

IUPACtert-butyl 4-[2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cnc3c(N4CCOCC4)nc(-c4cccc(CO)c4)nc32)CC1
InChIInChI=1S/C26H34N6O4/c1-26(2,3)36-25(34)31-9-7-20(8-10-31)32-17-27-21-23(30-11-13-35-14-12-30)28-22(29-24(21)32)19-6-4-5-18(15-19)16-33/h4-6,15,17,20,33H,7-14,16H2,1-3H3
InChIKeyYPLLGJJEAPUBAY-UHFFFAOYSA-N
MW494.60 g/mol
LogP3.39
Rot. Bonds4

About tert-butyl 4-[2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate

tert-butyl 4-[2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate (PubChem CID 25072141) has the molecular formula C26H34N6O4 and a molecular weight of 494.60 g/mol. Its IUPAC name is tert-butyl 4-[2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate
PubChem CID25072141
Molecular FormulaC26H34N6O4
Molecular Weight494.60 g/mol
Exact Mass494.26
IUPAC Nametert-butyl 4-[2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cnc3c(N4CCOCC4)nc(-c4cccc(CO)c4)nc32)CC1
InChIInChI=1S/C26H34N6O4/c1-26(2,3)36-25(34)31-9-7-20(8-10-31)32-17-27-21-23(30-11-13-35-14-12-30)28-22(29-24(21)32)19-6-4-5-18(15-19)16-33/h4-6,15,17,20,33H,7-14,16H2,1-3H3
InChIKeyYPLLGJJEAPUBAY-UHFFFAOYSA-N
XLogP3.39
TPSA105.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate 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 tert-butyl 4-[2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate (CID 25072141) is tert-butyl 4-[2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cnc3c(N4CCOCC4)nc(-c4cccc(CO)c4)nc32)CC1.
What is the InChIKey of tert-butyl 4-[2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate?
The InChIKey is YPLLGJJEAPUBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O4/c1-26(2,3)36-25(34)31-9-7-20(8-10-31)32-17-27-21-23(30-11-13-35-14-12-30)28-22(29-24(21)32)19-6-4-5-18(15-19)16-33/h4-6,15,17,20,33H,7-14,16H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate?
tert-butyl 4-[2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate has a molecular weight of 494.60 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate is sourced from PubChem (CID 25072141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).