tert-butyl N-[1-[2-[(8-aminoimidazo[1,2-a]pyrazin-3-yl)-hydroxymethyl]-4-bromophenyl]-3-(methylcarbamoyl)piperidin-3-yl]carbamate

C25H32BrN7O4 — CID 176553472

IUPACtert-butyl N-[1-[2-[(8-aminoimidazo[1,2-a]pyrazin-3-yl)-hydroxymethyl]-4-bromophenyl]-3-(methylcarbamoyl)piperidin-3-yl]carbamate
SMILESCNC(=O)C1(NC(=O)OC(C)(C)C)CCCN(c2ccc(Br)cc2C(O)c2cnc3c(N)nccn23)C1
InChIInChI=1S/C25H32BrN7O4/c1-24(2,3)37-23(36)31-25(22(35)28-4)8-5-10-32(14-25)17-7-6-15(26)12-16(17)19(34)18-13-30-21-20(27)29-9-11-33(18)21/h6-7,9,11-13,19,34H,5,8,10,14H2,1-4H3,(H2,27,29)(H,28,35)(H,31,36)
InChIKeyXXQPDRYAUDHQKO-UHFFFAOYSA-N
MW574.48 g/mol
LogP2.77
Rot. Bonds5

About tert-butyl N-[1-[2-[(8-aminoimidazo[1,2-a]pyrazin-3-yl)-hydroxymethyl]-4-bromophenyl]-3-(methylcarbamoyl)piperidin-3-yl]carbamate

tert-butyl N-[1-[2-[(8-aminoimidazo[1,2-a]pyrazin-3-yl)-hydroxymethyl]-4-bromophenyl]-3-(methylcarbamoyl)piperidin-3-yl]carbamate (PubChem CID 176553472) has the molecular formula C25H32BrN7O4 and a molecular weight of 574.48 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[(8-aminoimidazo[1,2-a]pyrazin-3-yl)-hydroxymethyl]-4-bromophenyl]-3-(methylcarbamoyl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[(8-aminoimidazo[1,2-a]pyrazin-3-yl)-hydroxymethyl]-4-bromophenyl]-3-(methylcarbamoyl)piperidin-3-yl]carbamate
PubChem CID176553472
Molecular FormulaC25H32BrN7O4
Molecular Weight574.48 g/mol
Exact Mass573.17
IUPAC Nametert-butyl N-[1-[2-[(8-aminoimidazo[1,2-a]pyrazin-3-yl)-hydroxymethyl]-4-bromophenyl]-3-(methylcarbamoyl)piperidin-3-yl]carbamate
SMILESCNC(=O)C1(NC(=O)OC(C)(C)C)CCCN(c2ccc(Br)cc2C(O)c2cnc3c(N)nccn23)C1
InChIInChI=1S/C25H32BrN7O4/c1-24(2,3)37-23(36)31-25(22(35)28-4)8-5-10-32(14-25)17-7-6-15(26)12-16(17)19(34)18-13-30-21-20(27)29-9-11-33(18)21/h6-7,9,11-13,19,34H,5,8,10,14H2,1-4H3,(H2,27,29)(H,28,35)(H,31,36)
InChIKeyXXQPDRYAUDHQKO-UHFFFAOYSA-N
XLogP2.77
TPSA147.11 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.48
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl N-[1-[2-(chloromethyl)-4-(3-fluorophenyl)phenyl]-3-(methylcarbamoyl)piperidin-3-yl]carbamate
CID 171481721
methyl 2-[3-fluoro-5-[3-(methylcarbamoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]pyridine-4-carboxylate
CID 156637902
3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3-methyl-4-pyridinyl)pyrrolidine-3-carboxylic acid
CID 107320157
methyl N-[1-[6-(3,4-difluorophenyl)-4-[hydroxy-[4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-pyridinyl]-3-pyridin-2-ylpiperidin-3-yl]carbamate
CID 176553471
tert-butyl N-[1-[6-(chloromethyl)-6-fluoro-4-phenylcyclohexa-1,3-dien-1-yl]-3-(methylcarbamoyl)piperidin-3-yl]carbamate
CID 175543608
tert-butyl N-[1-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]cyclopentyl]carbamate
CID 86883181
tert-butyl N-[1-[3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,5-a]pyrazin-8-yl]-4-methylpiperidin-4-yl]carbamate
CID 156751753
tert-butyl N-[1-[2-(chloromethyl)-4-(3-fluorophenyl)phenyl]-3-(dimethylcarbamoyl)piperidin-3-yl]carbamate
CID 171481717
5-bromo-2-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]benzoic acid
CID 106318917
tert-butyl N-(3-cyano-1-pyridin-2-ylpiperidin-3-yl)carbamate
CID 170991249
ethyl 5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate
CID 68667339
tert-butyl N-[1-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]cyclobutyl]carbamate
CID 66620541

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[(8-aminoimidazo[1,2-a]pyrazin-3-yl)-hydroxymethyl]-4-bromophenyl]-3-(methylcarbamoyl)piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-[(8-aminoimidazo[1,2-a]pyrazin-3-yl)-hydroxymethyl]-4-bromophenyl]-3-(methylcarbamoyl)piperidin-3-yl]carbamate (CID 176553472) is tert-butyl N-[1-[2-[(8-aminoimidazo[1,2-a]pyrazin-3-yl)-hydroxymethyl]-4-bromophenyl]-3-(methylcarbamoyl)piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-[(8-aminoimidazo[1,2-a]pyrazin-3-yl)-hydroxymethyl]-4-bromophenyl]-3-(methylcarbamoyl)piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-[(8-aminoimidazo[1,2-a]pyrazin-3-yl)-hydroxymethyl]-4-bromophenyl]-3-(methylcarbamoyl)piperidin-3-yl]carbamate is CNC(=O)C1(NC(=O)OC(C)(C)C)CCCN(c2ccc(Br)cc2C(O)c2cnc3c(N)nccn23)C1.
What is the InChIKey of tert-butyl N-[1-[2-[(8-aminoimidazo[1,2-a]pyrazin-3-yl)-hydroxymethyl]-4-bromophenyl]-3-(methylcarbamoyl)piperidin-3-yl]carbamate?
The InChIKey is XXQPDRYAUDHQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32BrN7O4/c1-24(2,3)37-23(36)31-25(22(35)28-4)8-5-10-32(14-25)17-7-6-15(26)12-16(17)19(34)18-13-30-21-20(27)29-9-11-33(18)21/h6-7,9,11-13,19,34H,5,8,10,14H2,1-4H3,(H2,27,29)(H,28,35)(H,31,36).
What are the key properties of tert-butyl N-[1-[2-[(8-aminoimidazo[1,2-a]pyrazin-3-yl)-hydroxymethyl]-4-bromophenyl]-3-(methylcarbamoyl)piperidin-3-yl]carbamate?
tert-butyl N-[1-[2-[(8-aminoimidazo[1,2-a]pyrazin-3-yl)-hydroxymethyl]-4-bromophenyl]-3-(methylcarbamoyl)piperidin-3-yl]carbamate has a molecular weight of 574.48 g/mol, XLogP of 2.77, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-[(8-aminoimidazo[1,2-a]pyrazin-3-yl)-hydroxymethyl]-4-bromophenyl]-3-(methylcarbamoyl)piperidin-3-yl]carbamate is sourced from PubChem (CID 176553472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).