tert-butyl N-[3-bromo-5-methyl-4-[(E)-2-methyl-3-(pyridin-4-ylamino)prop-1-enyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane

C27H39BrN4O4 — CID 145136142

IUPACtert-butyl N-[3-bromo-5-methyl-4-[(E)-2-methyl-3-(pyridin-4-ylamino)prop-1-enyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane
SMILESC/C(=C\c1c(C)cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1Br)CNc1ccncc1.CC
InChIInChI=1S/C25H33BrN4O4.C2H6/c1-16(14-28-18-9-11-27-12-10-18)13-19-17(2)15-29-21(20(19)26)30(22(31)33-24(3,4)5)23(32)34-25(6,7)8;1-2/h9-13,15H,14H2,1-8H3,(H,27,28);1-2H3/b16-13+;
InChIKeyLNLSMSXBCYAKNF-ZUQRMPMESA-N
MW563.54 g/mol
LogP7.77
Rot. Bonds5

About tert-butyl N-[3-bromo-5-methyl-4-[(E)-2-methyl-3-(pyridin-4-ylamino)prop-1-enyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane

tert-butyl N-[3-bromo-5-methyl-4-[(E)-2-methyl-3-(pyridin-4-ylamino)prop-1-enyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane (PubChem CID 145136142) has the molecular formula C27H39BrN4O4 and a molecular weight of 563.54 g/mol. Its IUPAC name is tert-butyl N-[3-bromo-5-methyl-4-[(E)-2-methyl-3-(pyridin-4-ylamino)prop-1-enyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[3-bromo-5-methyl-4-[(E)-2-methyl-3-(pyridin-4-ylamino)prop-1-enyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane
PubChem CID145136142
Molecular FormulaC27H39BrN4O4
Molecular Weight563.54 g/mol
Exact Mass562.22
IUPAC Nametert-butyl N-[3-bromo-5-methyl-4-[(E)-2-methyl-3-(pyridin-4-ylamino)prop-1-enyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane
SMILESC/C(=C\c1c(C)cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1Br)CNc1ccncc1.CC
InChIInChI=1S/C25H33BrN4O4.C2H6/c1-16(14-28-18-9-11-27-12-10-18)13-19-17(2)15-29-21(20(19)26)30(22(31)33-24(3,4)5)23(32)34-25(6,7)8;1-2/h9-13,15H,14H2,1-8H3,(H,27,28);1-2H3/b16-13+;
InChIKeyLNLSMSXBCYAKNF-ZUQRMPMESA-N
XLogP7.77
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.54
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[3-bromo-5-methyl-4-[(E)-2-methyl-3-(pyridin-4-ylamino)prop-1-enyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane with MolForge

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Related Compounds

(5-Bromo-6-fluoro-pyridin-2-yl)-(5-fluoro-pyridin-3-ylmethyl)-carbamic acid tert-butyl ester
CID 57619177
tert-butyl N-(5-bromo-6-fluoro-2-pyridinyl)-N-[(2-methyl-4-pyridinyl)methyl]carbamate
CID 57963066
tert-butyl N-(5-bromo-6-fluoropyridin-2-yl)-N-[[4-(trifluoromethyl)pyridin-3-yl]methyl]carbamate
CID 57963096
tert-butyl N-(5-bromo-6-fluoropyridin-2-yl)-N-[[6-(trifluoromethyl)pyridin-3-yl]methyl]carbamate
CID 58259175
tert-butyl N-(5-bromo-6-fluoro-2-pyridinyl)-N-[(4-methyl-3-pyridinyl)methyl]carbamate
CID 58259243
tert-butyl N-[5-bromo-3-[N'-(2,3-difluorophenyl)-N-hydrazinylidenecarbamimidoyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 71162404
Tert-butyl 3-[[4-(5-bromo-2-fluoro-3-pyridinyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 135326938
tert-butyl (3S)-3-[[4-(5-bromo-2-fluoro-3-pyridinyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 135326939
tert-butyl (3S)-3-[[(5-bromo-2-pyridinyl)amino]methyl]-3-fluoropiperidine-1-carboxylate
CID 142318571
tert-butyl N-(5-bromo-6-fluoro-2-pyridinyl)-N-[(6-ethyl-3-pyridinyl)methyl]carbamate
CID 144183696
tert-butyl N-[(4R)-1-(5-bromo-2-pyridinyl)-3-fluoropiperidin-4-yl]carbamate
CID 146251895
tert-butyl N-[(3S,4R)-1-(5-bromo-2-pyridinyl)-3-fluoropiperidin-4-yl]carbamate
CID 146251898

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-bromo-5-methyl-4-[(E)-2-methyl-3-(pyridin-4-ylamino)prop-1-enyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane?
The IUPAC name of tert-butyl N-[3-bromo-5-methyl-4-[(E)-2-methyl-3-(pyridin-4-ylamino)prop-1-enyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane (CID 145136142) is tert-butyl N-[3-bromo-5-methyl-4-[(E)-2-methyl-3-(pyridin-4-ylamino)prop-1-enyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[3-bromo-5-methyl-4-[(E)-2-methyl-3-(pyridin-4-ylamino)prop-1-enyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[3-bromo-5-methyl-4-[(E)-2-methyl-3-(pyridin-4-ylamino)prop-1-enyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane is C/C(=C\c1c(C)cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1Br)CNc1ccncc1.CC.
What is the InChIKey of tert-butyl N-[3-bromo-5-methyl-4-[(E)-2-methyl-3-(pyridin-4-ylamino)prop-1-enyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane?
The InChIKey is LNLSMSXBCYAKNF-ZUQRMPMESA-N. The full InChI is InChI=1S/C25H33BrN4O4.C2H6/c1-16(14-28-18-9-11-27-12-10-18)13-19-17(2)15-29-21(20(19)26)30(22(31)33-24(3,4)5)23(32)34-25(6,7)8;1-2/h9-13,15H,14H2,1-8H3,(H,27,28);1-2H3/b16-13+;.
What are the key properties of tert-butyl N-[3-bromo-5-methyl-4-[(E)-2-methyl-3-(pyridin-4-ylamino)prop-1-enyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane?
tert-butyl N-[3-bromo-5-methyl-4-[(E)-2-methyl-3-(pyridin-4-ylamino)prop-1-enyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane has a molecular weight of 563.54 g/mol, XLogP of 7.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-bromo-5-methyl-4-[(E)-2-methyl-3-(pyridin-4-ylamino)prop-1-enyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane is sourced from PubChem (CID 145136142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).