[N'-[5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]pyridine-3-carbonyl]carbamimidoyl] 2,2,2-trifluoroethanimidate;ethane

C22H21F3N8O2 — CID 162530152

IUPAC[N'-[5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]pyridine-3-carbonyl]carbamimidoyl] 2,2,2-trifluoroethanimidate;ethane
SMILESCC.[H]/N=C(/O/C(N)=N/C(=O)c1cncc(C#Cc2c(N)ncc3nc(C)c(C)nc23)c1)C(F)(F)F
InChIInChI=1S/C20H15F3N8O2.C2H6/c1-9-10(2)30-15-13(16(24)28-8-14(15)29-9)4-3-11-5-12(7-27-6-11)17(32)31-19(26)33-18(25)20(21,22)23;1-2/h5-8,25H,1-2H3,(H2,24,28)(H2,26,31,32);1-2H3/b25-18+;
InChIKeyQSMWJIJIAUHGCX-LHSXHHQOSA-N
MW486.46 g/mol
LogP3.06
Rot. Bonds1

About [N'-[5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]pyridine-3-carbonyl]carbamimidoyl] 2,2,2-trifluoroethanimidate;ethane

[N'-[5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]pyridine-3-carbonyl]carbamimidoyl] 2,2,2-trifluoroethanimidate;ethane (PubChem CID 162530152) has the molecular formula C22H21F3N8O2 and a molecular weight of 486.46 g/mol. Its IUPAC name is [N'-[5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]pyridine-3-carbonyl]carbamimidoyl] 2,2,2-trifluoroethanimidate;ethane.

Molecular Properties

Compound Name[N'-[5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]pyridine-3-carbonyl]carbamimidoyl] 2,2,2-trifluoroethanimidate;ethane
PubChem CID162530152
Molecular FormulaC22H21F3N8O2
Molecular Weight486.46 g/mol
Exact Mass486.17
IUPAC Name[N'-[5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]pyridine-3-carbonyl]carbamimidoyl] 2,2,2-trifluoroethanimidate;ethane
SMILESCC.[H]/N=C(/O/C(N)=N/C(=O)c1cncc(C#Cc2c(N)ncc3nc(C)c(C)nc23)c1)C(F)(F)F
InChIInChI=1S/C20H15F3N8O2.C2H6/c1-9-10(2)30-15-13(16(24)28-8-14(15)29-9)4-3-11-5-12(7-27-6-11)17(32)31-19(26)33-18(25)20(21,22)23;1-2/h5-8,25H,1-2H3,(H2,24,28)(H2,26,31,32);1-2H3/b25-18+;
InChIKeyQSMWJIJIAUHGCX-LHSXHHQOSA-N
XLogP3.06
TPSA166.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.46
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[N'-[5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]pyridine-3-carbonyl]carbamimidoyl] cyclopropanecarboximidate
CID 162530132
5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]-N-(3-methoxyphenyl)pyridine-3-carboxamide
CID 162530106
5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]-N-[5-(oxetan-3-yl)-1,3,4-oxadiazol-2-yl]pyridine-3-carboxamide
CID 168842217
5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]-N-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 168842199
5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]-N-[4-[(3,3-dimethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 168842233
1-[4-[2-(7-amino-2,3-dimethoxypyrido[3,4-b]pyrazin-8-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one
CID 159744608
5-[2-(3-amino-7-fluoroisoquinolin-4-yl)ethynyl]-6-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;5-[2-(3-amino-7-fluoroisoquinolin-4-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-(1,7-naphthyridin-5-yl)ethynyl]pyridine-3-carboxamide
CID 159840725
4-[2-(3-amino-6-methylisoquinolin-4-yl)ethynyl]benzoic acid
CID 129256827
1-[5-(2-trimethylsilylethynyl)-3-pyridinyl]ethanone
CID 172994129
ethane;[N'-[3-(trifluoromethoxy)benzoyl]carbamimidoyl] 5-chlorothiophene-2-carboximidate
CID 155715727
tert-butyl 6-amino-5-methylpyridine-3-carboxylate
CID 135394582
N-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide
CID 87165146

Frequently Asked Questions

What is the IUPAC name of [N'-[5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]pyridine-3-carbonyl]carbamimidoyl] 2,2,2-trifluoroethanimidate;ethane?
The IUPAC name of [N'-[5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]pyridine-3-carbonyl]carbamimidoyl] 2,2,2-trifluoroethanimidate;ethane (CID 162530152) is [N'-[5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]pyridine-3-carbonyl]carbamimidoyl] 2,2,2-trifluoroethanimidate;ethane.
What is the SMILES notation for [N'-[5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]pyridine-3-carbonyl]carbamimidoyl] 2,2,2-trifluoroethanimidate;ethane?
The canonical SMILES for [N'-[5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]pyridine-3-carbonyl]carbamimidoyl] 2,2,2-trifluoroethanimidate;ethane is CC.[H]/N=C(/O/C(N)=N/C(=O)c1cncc(C#Cc2c(N)ncc3nc(C)c(C)nc23)c1)C(F)(F)F.
What is the InChIKey of [N'-[5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]pyridine-3-carbonyl]carbamimidoyl] 2,2,2-trifluoroethanimidate;ethane?
The InChIKey is QSMWJIJIAUHGCX-LHSXHHQOSA-N. The full InChI is InChI=1S/C20H15F3N8O2.C2H6/c1-9-10(2)30-15-13(16(24)28-8-14(15)29-9)4-3-11-5-12(7-27-6-11)17(32)31-19(26)33-18(25)20(21,22)23;1-2/h5-8,25H,1-2H3,(H2,24,28)(H2,26,31,32);1-2H3/b25-18+;.
What are the key properties of [N'-[5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]pyridine-3-carbonyl]carbamimidoyl] 2,2,2-trifluoroethanimidate;ethane?
[N'-[5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]pyridine-3-carbonyl]carbamimidoyl] 2,2,2-trifluoroethanimidate;ethane has a molecular weight of 486.46 g/mol, XLogP of 3.06, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [N'-[5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]pyridine-3-carbonyl]carbamimidoyl] 2,2,2-trifluoroethanimidate;ethane is sourced from PubChem (CID 162530152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).