tert-butyl N-[3-bromo-6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazin-2-yl]carbamate

C21H34BrN5O4 — CID 170561140

IUPACtert-butyl N-[3-bromo-6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazin-2-yl]carbamate
SMILESCC1(CNC(=O)OC(C)(C)C)CCN(c2cnc(Br)c(NC(=O)OC(C)(C)C)n2)CC1
InChIInChI=1S/C21H34BrN5O4/c1-19(2,3)30-17(28)24-13-21(7)8-10-27(11-9-21)14-12-23-15(22)16(25-14)26-18(29)31-20(4,5)6/h12H,8-11,13H2,1-7H3,(H,24,28)(H,25,26,29)
InChIKeyCBSLFUJWVCTFHF-UHFFFAOYSA-N
MW500.44 g/mol
LogP4.72
Rot. Bonds4

About tert-butyl N-[3-bromo-6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazin-2-yl]carbamate

tert-butyl N-[3-bromo-6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazin-2-yl]carbamate (PubChem CID 170561140) has the molecular formula C21H34BrN5O4 and a molecular weight of 500.44 g/mol. Its IUPAC name is tert-butyl N-[3-bromo-6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-bromo-6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazin-2-yl]carbamate
PubChem CID170561140
Molecular FormulaC21H34BrN5O4
Molecular Weight500.44 g/mol
Exact Mass499.18
IUPAC Nametert-butyl N-[3-bromo-6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazin-2-yl]carbamate
SMILESCC1(CNC(=O)OC(C)(C)C)CCN(c2cnc(Br)c(NC(=O)OC(C)(C)C)n2)CC1
InChIInChI=1S/C21H34BrN5O4/c1-19(2,3)30-17(28)24-13-21(7)8-10-27(11-9-21)14-12-23-15(22)16(25-14)26-18(29)31-20(4,5)6/h12H,8-11,13H2,1-7H3,(H,24,28)(H,25,26,29)
InChIKeyCBSLFUJWVCTFHF-UHFFFAOYSA-N
XLogP4.72
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.44
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[[1-(5-deuteriopyrazin-2-yl)-4-methylpiperidin-4-yl]methyl]carbamate
CID 175835276
tert-butyl N-[[1-(5-bromo-3-phenylmethoxypyrazin-2-yl)-4-methylpiperidin-4-yl]methyl]carbamate
CID 139516378
methyl 3-[3-amino-5-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorobenzoate
CID 170088052
6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-(2,3-dichlorophenyl)sulfanylpyrazin-2-amine;3-bromo-6-chloropyrazin-2-amine;tert-butyl N-[(4-methylpiperidin-4-yl)methyl]carbamate;6-chloro-3-(2,3-dichlorophenyl)sulfanylpyrazin-2-amine;2,3-dichlorobenzenethiol
CID 162225489
tert-butyl N-[[1-(4,5-dichloro-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]methyl]carbamate
CID 139526080
tert-butyl N-[[1-[5-(2,3-dichlorophenyl)sulfanyl-4-methoxypyrimidin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate
CID 140904073
tert-butyl N-[[1-[3-(6-carbamoyl-3,4-dihydro-2H-quinolin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate
CID 134473832
tert-butyl N-[[1-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;tert-butyl N-[(4-methylpiperidin-4-yl)methyl]carbamate;6-chloro-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazine
CID 159131818
tert-butyl N-[[1-[5-(3-benzyl-5-chloro-4-oxoquinazolin-6-yl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate
CID 166465072
tert-butyl N-[[1-[5-[2-chloro-3-[[2-(2-oxopiperazin-1-yl)acetyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate
CID 167464982
1-[3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-7-yl]-N-methyl-2,3-dihydroindole-5-carboxamide;tert-butyl N-[[1-(7-iodo-5H-pyrrolo[3,4-b]pyrazin-3-yl)-4-methylpiperidin-4-yl]methyl]carbamate;1-[3-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-7-yl]-2,3-dihydroindole-5-carboxylic acid
CID 161206921
tert-butyl N-[[1-[3-amino-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methyl]carbamate
CID 135388702

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-bromo-6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-bromo-6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazin-2-yl]carbamate (CID 170561140) is tert-butyl N-[3-bromo-6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-bromo-6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-bromo-6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazin-2-yl]carbamate is CC1(CNC(=O)OC(C)(C)C)CCN(c2cnc(Br)c(NC(=O)OC(C)(C)C)n2)CC1.
What is the InChIKey of tert-butyl N-[3-bromo-6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazin-2-yl]carbamate?
The InChIKey is CBSLFUJWVCTFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34BrN5O4/c1-19(2,3)30-17(28)24-13-21(7)8-10-27(11-9-21)14-12-23-15(22)16(25-14)26-18(29)31-20(4,5)6/h12H,8-11,13H2,1-7H3,(H,24,28)(H,25,26,29).
What are the key properties of tert-butyl N-[3-bromo-6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazin-2-yl]carbamate?
tert-butyl N-[3-bromo-6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazin-2-yl]carbamate has a molecular weight of 500.44 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-bromo-6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazin-2-yl]carbamate is sourced from PubChem (CID 170561140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).