[N-(7-bromo-1,5-naphthyridin-2-yl)-N-(2-trimethylsilylethoxymethyl)carbamimidoyl] ethanimidate;[N-[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]-N-(2-trimethylsilylethoxymethyl)carbamimidoyl] ethanimidate

C38H53BrN12O4Si2 — CID 157112835

IUPAC[N-(7-bromo-1,5-naphthyridin-2-yl)-N-(2-trimethylsilylethoxymethyl)carbamimidoyl] ethanimidate;[N-[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]-N-(2-trimethylsilylethoxymethyl)carbamimidoyl] ethanimidate
SMILES[H]/N=C(\O/C(C)=N/[H])N(COCC[Si](C)(C)C)c1ccc2ncc(-c3cnn(C)c3)cc2n1.[H]/N=C(\O/C(C)=N/[H])N(COCC[Si](C)(C)C)c1ccc2ncc(Br)cc2n1
InChIInChI=1S/C21H29N7O2Si.C17H24BrN5O2Si/c1-15(22)30-21(23)28(14-29-8-9-31(3,4)5)20-7-6-18-19(26-20)10-16(11-24-18)17-12-25-27(2)13-17;1-12(19)25-17(20)23(11-24-7-8-26(2,3)4)16-6-5-14-15(22-16)9-13(18)10-21-14/h6-7,10-13,22-23H,8-9,14H2,1-5H3;5-6,9-10,19-20H,7-8,11H2,1-4H3/b22-15+,23-21-;19-12+,20-17-
InChIKeyAHAZKECAIZYBGX-KSIOYBABSA-N
MW878.00 g/mol
LogP8.56
Rot. Bonds13

About [N-(7-bromo-1,5-naphthyridin-2-yl)-N-(2-trimethylsilylethoxymethyl)carbamimidoyl] ethanimidate;[N-[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]-N-(2-trimethylsilylethoxymethyl)carbamimidoyl] ethanimidate

[N-(7-bromo-1,5-naphthyridin-2-yl)-N-(2-trimethylsilylethoxymethyl)carbamimidoyl] ethanimidate;[N-[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]-N-(2-trimethylsilylethoxymethyl)carbamimidoyl] ethanimidate (PubChem CID 157112835) has the molecular formula C38H53BrN12O4Si2 and a molecular weight of 878.00 g/mol. Its IUPAC name is [N-(7-bromo-1,5-naphthyridin-2-yl)-N-(2-trimethylsilylethoxymethyl)carbamimidoyl] ethanimidate;[N-[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]-N-(2-trimethylsilylethoxymethyl)carbamimidoyl] ethanimidate.

Molecular Properties

Compound Name[N-(7-bromo-1,5-naphthyridin-2-yl)-N-(2-trimethylsilylethoxymethyl)carbamimidoyl] ethanimidate;[N-[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]-N-(2-trimethylsilylethoxymethyl)carbamimidoyl] ethanimidate
PubChem CID157112835
Molecular FormulaC38H53BrN12O4Si2
Molecular Weight878.00 g/mol
Exact Mass876.30
IUPAC Name[N-(7-bromo-1,5-naphthyridin-2-yl)-N-(2-trimethylsilylethoxymethyl)carbamimidoyl] ethanimidate;[N-[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]-N-(2-trimethylsilylethoxymethyl)carbamimidoyl] ethanimidate
SMILES[H]/N=C(\O/C(C)=N/[H])N(COCC[Si](C)(C)C)c1ccc2ncc(-c3cnn(C)c3)cc2n1.[H]/N=C(\O/C(C)=N/[H])N(COCC[Si](C)(C)C)c1ccc2ncc(Br)cc2n1
InChIInChI=1S/C21H29N7O2Si.C17H24BrN5O2Si/c1-15(22)30-21(23)28(14-29-8-9-31(3,4)5)20-7-6-18-19(26-20)10-16(11-24-18)17-12-25-27(2)13-17;1-12(19)25-17(20)23(11-24-7-8-26(2,3)4)16-6-5-14-15(22-16)9-13(18)10-21-14/h6-7,10-13,22-23H,8-9,14H2,1-5H3;5-6,9-10,19-20H,7-8,11H2,1-4H3/b22-15+,23-21-;19-12+,20-17-
InChIKeyAHAZKECAIZYBGX-KSIOYBABSA-N
XLogP8.56
TPSA208.18 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500878.00
LogP ≤ 58.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

8-bromo-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrido[3,4-b]pyrazin-5-amine;N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-amine
CID 174144318
6-bromo-3-quinolin-3-yl-N,N-bis(2-trimethylsilylethoxymethyl)-5-[1-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 68074388
tert-butyl N-[1-[3-bromo-6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-yl]carbamate
CID 71253804
(S)-tert-butyl 1-(3-bromo-6-(5-(pyridin-3-yl)-1-((2-(trimethylsilyl)ethoxy)methyl)-1H-pyrazolo[3,4-c]pyridin-3-yl)pyridin-2-yl)piperidin-3-ylcarbamate
CID 71253806
tert-butyl N-[1-[3-bromo-6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]carbamate
CID 71253859
(R)-tert-butyl 1-(3-bromo-6-(5-(pyridin-3-yl)-1-((2-(trimethylsilyl)ethoxy)methyl)-1H-pyrazolo[3,4-c]pyridin-3-yl)pyridin-2-yl)pyrrolidin-3-ylcarbamate
CID 71253861
[1-[3-Bromo-6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]azepan-4-yl]carbamic acid
CID 71253968
5-[7-(1-Methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine
CID 73057143
[N-[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]-N-(2-trimethylsilylethoxymethyl)carbamimidoyl] ethanimidate
CID 90287905
7-[1-(3-morpholin-4-ylbutyl)pyrazol-4-yl]-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine
CID 90288593
N-(5-propan-2-ylpyridazin-3-yl)-7-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-1,5-naphthyridin-2-amine
CID 90288690
7-[1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]pyrazol-4-yl]-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine
CID 90288894

Frequently Asked Questions

What is the IUPAC name of [N-(7-bromo-1,5-naphthyridin-2-yl)-N-(2-trimethylsilylethoxymethyl)carbamimidoyl] ethanimidate;[N-[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]-N-(2-trimethylsilylethoxymethyl)carbamimidoyl] ethanimidate?
The IUPAC name of [N-(7-bromo-1,5-naphthyridin-2-yl)-N-(2-trimethylsilylethoxymethyl)carbamimidoyl] ethanimidate;[N-[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]-N-(2-trimethylsilylethoxymethyl)carbamimidoyl] ethanimidate (CID 157112835) is [N-(7-bromo-1,5-naphthyridin-2-yl)-N-(2-trimethylsilylethoxymethyl)carbamimidoyl] ethanimidate;[N-[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]-N-(2-trimethylsilylethoxymethyl)carbamimidoyl] ethanimidate.
What is the SMILES notation for [N-(7-bromo-1,5-naphthyridin-2-yl)-N-(2-trimethylsilylethoxymethyl)carbamimidoyl] ethanimidate;[N-[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]-N-(2-trimethylsilylethoxymethyl)carbamimidoyl] ethanimidate?
The canonical SMILES for [N-(7-bromo-1,5-naphthyridin-2-yl)-N-(2-trimethylsilylethoxymethyl)carbamimidoyl] ethanimidate;[N-[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]-N-(2-trimethylsilylethoxymethyl)carbamimidoyl] ethanimidate is [H]/N=C(\O/C(C)=N/[H])N(COCC[Si](C)(C)C)c1ccc2ncc(-c3cnn(C)c3)cc2n1.[H]/N=C(\O/C(C)=N/[H])N(COCC[Si](C)(C)C)c1ccc2ncc(Br)cc2n1.
What is the InChIKey of [N-(7-bromo-1,5-naphthyridin-2-yl)-N-(2-trimethylsilylethoxymethyl)carbamimidoyl] ethanimidate;[N-[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]-N-(2-trimethylsilylethoxymethyl)carbamimidoyl] ethanimidate?
The InChIKey is AHAZKECAIZYBGX-KSIOYBABSA-N. The full InChI is InChI=1S/C21H29N7O2Si.C17H24BrN5O2Si/c1-15(22)30-21(23)28(14-29-8-9-31(3,4)5)20-7-6-18-19(26-20)10-16(11-24-18)17-12-25-27(2)13-17;1-12(19)25-17(20)23(11-24-7-8-26(2,3)4)16-6-5-14-15(22-16)9-13(18)10-21-14/h6-7,10-13,22-23H,8-9,14H2,1-5H3;5-6,9-10,19-20H,7-8,11H2,1-4H3/b22-15+,23-21-;19-12+,20-17-.
What are the key properties of [N-(7-bromo-1,5-naphthyridin-2-yl)-N-(2-trimethylsilylethoxymethyl)carbamimidoyl] ethanimidate;[N-[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]-N-(2-trimethylsilylethoxymethyl)carbamimidoyl] ethanimidate?
[N-(7-bromo-1,5-naphthyridin-2-yl)-N-(2-trimethylsilylethoxymethyl)carbamimidoyl] ethanimidate;[N-[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]-N-(2-trimethylsilylethoxymethyl)carbamimidoyl] ethanimidate has a molecular weight of 878.00 g/mol, XLogP of 8.56, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [N-(7-bromo-1,5-naphthyridin-2-yl)-N-(2-trimethylsilylethoxymethyl)carbamimidoyl] ethanimidate;[N-[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]-N-(2-trimethylsilylethoxymethyl)carbamimidoyl] ethanimidate is sourced from PubChem (CID 157112835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).