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

C32H38N6O4 — CID 58285357

IUPACtert-butyl 4-[2-morpholin-4-yl-6-(3-phenylmethoxyphenyl)purin-9-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cnc3c(-c4cccc(OCc5ccccc5)c4)nc(N4CCOCC4)nc32)CC1
InChIInChI=1S/C32H38N6O4/c1-32(2,3)42-31(39)37-14-12-25(13-15-37)38-22-33-28-27(34-30(35-29(28)38)36-16-18-40-19-17-36)24-10-7-11-26(20-24)41-21-23-8-5-4-6-9-23/h4-11,20,22,25H,12-19,21H2,1-3H3
InChIKeyKOUJXGGZBNDGPN-UHFFFAOYSA-N
MW570.69 g/mol
LogP5.48
Rot. Bonds6

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

tert-butyl 4-[2-morpholin-4-yl-6-(3-phenylmethoxyphenyl)purin-9-yl]piperidine-1-carboxylate (PubChem CID 58285357) has the molecular formula C32H38N6O4 and a molecular weight of 570.69 g/mol. Its IUPAC name is tert-butyl 4-[2-morpholin-4-yl-6-(3-phenylmethoxyphenyl)purin-9-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-morpholin-4-yl-6-(3-phenylmethoxyphenyl)purin-9-yl]piperidine-1-carboxylate
PubChem CID58285357
Molecular FormulaC32H38N6O4
Molecular Weight570.69 g/mol
Exact Mass570.30
IUPAC Nametert-butyl 4-[2-morpholin-4-yl-6-(3-phenylmethoxyphenyl)purin-9-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cnc3c(-c4cccc(OCc5ccccc5)c4)nc(N4CCOCC4)nc32)CC1
InChIInChI=1S/C32H38N6O4/c1-32(2,3)42-31(39)37-14-12-25(13-15-37)38-22-33-28-27(34-30(35-29(28)38)36-16-18-40-19-17-36)24-10-7-11-26(20-24)41-21-23-8-5-4-6-9-23/h4-11,20,22,25H,12-19,21H2,1-3H3
InChIKeyKOUJXGGZBNDGPN-UHFFFAOYSA-N
XLogP5.48
TPSA94.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.69
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-morpholin-4-yl-6-(3-phenylmethoxyphenyl)purin-9-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-morpholin-4-yl-6-(3-phenylmethoxyphenyl)purin-9-yl]piperidine-1-carboxylate (CID 58285357) is tert-butyl 4-[2-morpholin-4-yl-6-(3-phenylmethoxyphenyl)purin-9-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-morpholin-4-yl-6-(3-phenylmethoxyphenyl)purin-9-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-morpholin-4-yl-6-(3-phenylmethoxyphenyl)purin-9-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cnc3c(-c4cccc(OCc5ccccc5)c4)nc(N4CCOCC4)nc32)CC1.
What is the InChIKey of tert-butyl 4-[2-morpholin-4-yl-6-(3-phenylmethoxyphenyl)purin-9-yl]piperidine-1-carboxylate?
The InChIKey is KOUJXGGZBNDGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O4/c1-32(2,3)42-31(39)37-14-12-25(13-15-37)38-22-33-28-27(34-30(35-29(28)38)36-16-18-40-19-17-36)24-10-7-11-26(20-24)41-21-23-8-5-4-6-9-23/h4-11,20,22,25H,12-19,21H2,1-3H3.
What are the key properties of tert-butyl 4-[2-morpholin-4-yl-6-(3-phenylmethoxyphenyl)purin-9-yl]piperidine-1-carboxylate?
tert-butyl 4-[2-morpholin-4-yl-6-(3-phenylmethoxyphenyl)purin-9-yl]piperidine-1-carboxylate has a molecular weight of 570.69 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-morpholin-4-yl-6-(3-phenylmethoxyphenyl)purin-9-yl]piperidine-1-carboxylate is sourced from PubChem (CID 58285357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).