tert-butyl N-[[1-[6-(3-bromo-4-methoxyphenyl)-9-ethylpurin-2-yl]piperidin-4-yl]methyl]carbamate

C25H33BrN6O3 — CID 123679986

IUPACtert-butyl N-[[1-[6-(3-bromo-4-methoxyphenyl)-9-ethylpurin-2-yl]piperidin-4-yl]methyl]carbamate
SMILESCCn1cnc2c(-c3ccc(OC)c(Br)c3)nc(N3CCC(CNC(=O)OC(C)(C)C)CC3)nc21
InChIInChI=1S/C25H33BrN6O3/c1-6-31-15-28-21-20(17-7-8-19(34-5)18(26)13-17)29-23(30-22(21)31)32-11-9-16(10-12-32)14-27-24(33)35-25(2,3)4/h7-8,13,15-16H,6,9-12,14H2,1-5H3,(H,27,33)
InChIKeyRMZVZKNDCWPNLA-UHFFFAOYSA-N
MW545.48 g/mol
LogP5.03
Rot. Bonds6

About tert-butyl N-[[1-[6-(3-bromo-4-methoxyphenyl)-9-ethylpurin-2-yl]piperidin-4-yl]methyl]carbamate

tert-butyl N-[[1-[6-(3-bromo-4-methoxyphenyl)-9-ethylpurin-2-yl]piperidin-4-yl]methyl]carbamate (PubChem CID 123679986) has the molecular formula C25H33BrN6O3 and a molecular weight of 545.48 g/mol. Its IUPAC name is tert-butyl N-[[1-[6-(3-bromo-4-methoxyphenyl)-9-ethylpurin-2-yl]piperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[6-(3-bromo-4-methoxyphenyl)-9-ethylpurin-2-yl]piperidin-4-yl]methyl]carbamate
PubChem CID123679986
Molecular FormulaC25H33BrN6O3
Molecular Weight545.48 g/mol
Exact Mass544.18
IUPAC Nametert-butyl N-[[1-[6-(3-bromo-4-methoxyphenyl)-9-ethylpurin-2-yl]piperidin-4-yl]methyl]carbamate
SMILESCCn1cnc2c(-c3ccc(OC)c(Br)c3)nc(N3CCC(CNC(=O)OC(C)(C)C)CC3)nc21
InChIInChI=1S/C25H33BrN6O3/c1-6-31-15-28-21-20(17-7-8-19(34-5)18(26)13-17)29-23(30-22(21)31)32-11-9-16(10-12-32)14-27-24(33)35-25(2,3)4/h7-8,13,15-16H,6,9-12,14H2,1-5H3,(H,27,33)
InChIKeyRMZVZKNDCWPNLA-UHFFFAOYSA-N
XLogP5.03
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.48
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[[1-[6-(3-bromo-4-methoxyphenyl)-9-ethylpurin-2-yl]piperidin-4-yl]methyl]carbamate with MolForge

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Related Compounds

CID 89304345
CID 89304345
tert-butyl 4-[[[6-(3-bromo-4-methoxyphenyl)-9-(oxan-2-yl)purin-2-yl]amino]methyl]piperidine-1-carboxylate
CID 71118101
methyl 6-methoxy-2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrimidine-4-carboxylate
CID 67209275
tert-butyl N-[[1-(2-chloro-4-pyridinyl)piperidin-4-yl]methyl]carbamate
CID 121204851
tert-butyl N-[[1-[4-(4-chloro-2-fluoroanilino)-6,7-dimethoxyquinazolin-2-yl]piperidin-4-yl]methyl]carbamate
CID 91391095
tert-butyl N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]carbamate
CID 20801237
tert-butyl N-[[(3S)-1-(4-methyl-2-pyridinyl)pyrrolidin-3-yl]methyl]carbamate
CID 97176211
tert-butyl N-[[1-(6-bromo-[1,2,4]triazolo[1,5-a]pyrazin-8-yl)piperidin-4-yl]methyl]carbamate
CID 168885145
tert-butyl N-[1-[6-(4-methoxyphenyl)-9-[(2R)-oxan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamate
CID 71117560
tert-butyl N-[[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]carbamate
CID 145433487
tert-butyl N-[[1-(2-cyclopropylpyrimidin-4-yl)piperidin-4-yl]methyl]carbamate
CID 133300314
tert-butyl N-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]phenyl]carbamate
CID 66807308

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[6-(3-bromo-4-methoxyphenyl)-9-ethylpurin-2-yl]piperidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[6-(3-bromo-4-methoxyphenyl)-9-ethylpurin-2-yl]piperidin-4-yl]methyl]carbamate (CID 123679986) is tert-butyl N-[[1-[6-(3-bromo-4-methoxyphenyl)-9-ethylpurin-2-yl]piperidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[6-(3-bromo-4-methoxyphenyl)-9-ethylpurin-2-yl]piperidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[6-(3-bromo-4-methoxyphenyl)-9-ethylpurin-2-yl]piperidin-4-yl]methyl]carbamate is CCn1cnc2c(-c3ccc(OC)c(Br)c3)nc(N3CCC(CNC(=O)OC(C)(C)C)CC3)nc21.
What is the InChIKey of tert-butyl N-[[1-[6-(3-bromo-4-methoxyphenyl)-9-ethylpurin-2-yl]piperidin-4-yl]methyl]carbamate?
The InChIKey is RMZVZKNDCWPNLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33BrN6O3/c1-6-31-15-28-21-20(17-7-8-19(34-5)18(26)13-17)29-23(30-22(21)31)32-11-9-16(10-12-32)14-27-24(33)35-25(2,3)4/h7-8,13,15-16H,6,9-12,14H2,1-5H3,(H,27,33).
What are the key properties of tert-butyl N-[[1-[6-(3-bromo-4-methoxyphenyl)-9-ethylpurin-2-yl]piperidin-4-yl]methyl]carbamate?
tert-butyl N-[[1-[6-(3-bromo-4-methoxyphenyl)-9-ethylpurin-2-yl]piperidin-4-yl]methyl]carbamate has a molecular weight of 545.48 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[6-(3-bromo-4-methoxyphenyl)-9-ethylpurin-2-yl]piperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 123679986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).