tert-butyl 4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]piperidine-1-carboxylate

C26H35N5O3 — CID 129139951

IUPACtert-butyl 4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)c1ccccc1-c1ncc2c(n1)n(CC1CCN(C(=O)OC(C)(C)C)CC1)c(=O)n2C
InChIInChI=1S/C26H35N5O3/c1-17(2)19-9-7-8-10-20(19)22-27-15-21-23(28-22)31(24(32)29(21)6)16-18-11-13-30(14-12-18)25(33)34-26(3,4)5/h7-10,15,17-18H,11-14,16H2,1-6H3
InChIKeySJEHEBAIMOWDJM-UHFFFAOYSA-N
MW465.60 g/mol
LogP4.57
Rot. Bonds4

About tert-butyl 4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]piperidine-1-carboxylate (PubChem CID 129139951) has the molecular formula C26H35N5O3 and a molecular weight of 465.60 g/mol. Its IUPAC name is tert-butyl 4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]piperidine-1-carboxylate
PubChem CID129139951
Molecular FormulaC26H35N5O3
Molecular Weight465.60 g/mol
Exact Mass465.27
IUPAC Nametert-butyl 4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)c1ccccc1-c1ncc2c(n1)n(CC1CCN(C(=O)OC(C)(C)C)CC1)c(=O)n2C
InChIInChI=1S/C26H35N5O3/c1-17(2)19-9-7-8-10-20(19)22-27-15-21-23(28-22)31(24(32)29(21)6)16-18-11-13-30(14-12-18)25(33)34-26(3,4)5/h7-10,15,17-18H,11-14,16H2,1-6H3
InChIKeySJEHEBAIMOWDJM-UHFFFAOYSA-N
XLogP4.57
TPSA82.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

7-methyl-2-(2-propan-2-ylphenyl)-9-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]purin-8-one
CID 129140007
9-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one
CID 153459422
tert-butyl 4-(6-ethoxy-2-pyridinyl)piperidine-1-carboxylate
CID 170079671
tert-butyl 4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]piperidine-1-carboxylate
CID 121374314
9-[[4-[5-(hydroxymethyl)-1,3-thiazol-4-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one
CID 129139916
tert-butyl 4-phenacylpiperidine-1-carboxylate
CID 137373276
tert-butyl 4-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]piperidine-1-carboxylate
CID 165142189
tert-butyl 4-[[4-[3-(1,3-dioxoisoindol-2-yl)propyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 171070828
tert-butyl 4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate
CID 125461639
tert-butyl 4-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]piperidine-1-carboxylate
CID 90815171
tert-butyl 4-[hydroxy-[5-(2-propan-2-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridin-3-yl]methyl]piperidine-1-carboxylate
CID 164881108
tert-butyl 4-[(2-oxo-3-phenyl-1,3-diazinan-1-yl)methyl]piperidine-1-carboxylate
CID 174334692

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]piperidine-1-carboxylate (CID 129139951) is tert-butyl 4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]piperidine-1-carboxylate is CC(C)c1ccccc1-c1ncc2c(n1)n(CC1CCN(C(=O)OC(C)(C)C)CC1)c(=O)n2C.
What is the InChIKey of tert-butyl 4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]piperidine-1-carboxylate?
The InChIKey is SJEHEBAIMOWDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O3/c1-17(2)19-9-7-8-10-20(19)22-27-15-21-23(28-22)31(24(32)29(21)6)16-18-11-13-30(14-12-18)25(33)34-26(3,4)5/h7-10,15,17-18H,11-14,16H2,1-6H3.
What are the key properties of tert-butyl 4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]piperidine-1-carboxylate has a molecular weight of 465.60 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 129139951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).