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

C25H32N6O4 — CID 25256370

IUPACtert-butyl 4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cnc3c(-c4cccc(O)c4)nc(N4CCOCC4)nc32)CC1
InChIInChI=1S/C25H32N6O4/c1-25(2,3)35-24(33)30-9-7-18(8-10-30)31-16-26-21-20(17-5-4-6-19(32)15-17)27-23(28-22(21)31)29-11-13-34-14-12-29/h4-6,15-16,18,32H,7-14H2,1-3H3
InChIKeyXSHXNHJWQSAKHG-UHFFFAOYSA-N
MW480.57 g/mol
LogP3.61
Rot. Bonds3

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

tert-butyl 4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate (PubChem CID 25256370) has the molecular formula C25H32N6O4 and a molecular weight of 480.57 g/mol. Its IUPAC name is tert-butyl 4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate
PubChem CID25256370
Molecular FormulaC25H32N6O4
Molecular Weight480.57 g/mol
Exact Mass480.25
IUPAC Nametert-butyl 4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cnc3c(-c4cccc(O)c4)nc(N4CCOCC4)nc32)CC1
InChIInChI=1S/C25H32N6O4/c1-25(2,3)35-24(33)30-9-7-18(8-10-30)31-16-26-21-20(17-5-4-6-19(32)15-17)27-23(28-22(21)31)29-11-13-34-14-12-29/h4-6,15-16,18,32H,7-14H2,1-3H3
InChIKeyXSHXNHJWQSAKHG-UHFFFAOYSA-N
XLogP3.61
TPSA105.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate (CID 25256370) is tert-butyl 4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cnc3c(-c4cccc(O)c4)nc(N4CCOCC4)nc32)CC1.
What is the InChIKey of tert-butyl 4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate?
The InChIKey is XSHXNHJWQSAKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O4/c1-25(2,3)35-24(33)30-9-7-18(8-10-30)31-16-26-21-20(17-5-4-6-19(32)15-17)27-23(28-22(21)31)29-11-13-34-14-12-29/h4-6,15-16,18,32H,7-14H2,1-3H3.
What are the key properties of tert-butyl 4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate?
tert-butyl 4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate has a molecular weight of 480.57 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate is sourced from PubChem (CID 25256370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).