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

C22H20N8O2 — CID 162530132

IUPAC[N'-[5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]pyridine-3-carbonyl]carbamimidoyl] cyclopropanecarboximidate
SMILES[H]/N=C(/O/C(N)=N/C(=O)c1cncc(C#Cc2c(N)ncc3nc(C)c(C)nc23)c1)C1CC1
InChIInChI=1S/C22H20N8O2/c1-11-12(2)29-18-16(19(23)27-10-17(18)28-11)6-3-13-7-15(9-26-8-13)21(31)30-22(25)32-20(24)14-4-5-14/h7-10,14,24H,4-5H2,1-2H3,(H2,23,27)(H2,25,30,31)/b24-20+
InChIKeyNLPMOIXISLSPMR-HIXSDJFHSA-N
MW428.46 g/mol
LogP1.88
Rot. Bonds2

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

[N'-[5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]pyridine-3-carbonyl]carbamimidoyl] cyclopropanecarboximidate (PubChem CID 162530132) has the molecular formula C22H20N8O2 and a molecular weight of 428.46 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] cyclopropanecarboximidate.

Molecular Properties

Compound Name[N'-[5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]pyridine-3-carbonyl]carbamimidoyl] cyclopropanecarboximidate
PubChem CID162530132
Molecular FormulaC22H20N8O2
Molecular Weight428.46 g/mol
Exact Mass428.17
IUPAC Name[N'-[5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]pyridine-3-carbonyl]carbamimidoyl] cyclopropanecarboximidate
SMILES[H]/N=C(/O/C(N)=N/C(=O)c1cncc(C#Cc2c(N)ncc3nc(C)c(C)nc23)c1)C1CC1
InChIInChI=1S/C22H20N8O2/c1-11-12(2)29-18-16(19(23)27-10-17(18)28-11)6-3-13-7-15(9-26-8-13)21(31)30-22(25)32-20(24)14-4-5-14/h7-10,14,24H,4-5H2,1-2H3,(H2,23,27)(H2,25,30,31)/b24-20+
InChIKeyNLPMOIXISLSPMR-HIXSDJFHSA-N
XLogP1.88
TPSA166.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 51.88
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] 2,2,2-trifluoroethanimidate;ethane
CID 162530152
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-(3-methoxyphenyl)pyridine-3-carboxamide
CID 162530106
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
piperidine-4-carboximidoyl 2-amino-5-(4-methylphenyl)pyridine-3-carboximidate
CID 123715530
1-[4-[2-(7-amino-2,3-dimethoxypyrido[3,4-b]pyrazin-8-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one
CID 159744608
1-[5-(2-trimethylsilylethynyl)-3-pyridinyl]ethanone
CID 172994129
N-cyclopropyl-5-(3-hydroxyprop-1-ynyl)-N-methylpyridine-3-carboxamide
CID 54974844
5-(3-hydroxyprop-1-ynyl)-N-[(2-methylcyclopentyl)methyl]pyridine-3-carboxamide
CID 107420278
carbamoyl 6-amino-5-bromopyridine-3-carboximidate
CID 172631382
5-[2-(3,4-dimethoxyphenyl)ethynyl]-N-[methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]pyridine-3-carboxamide
CID 87165017

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] cyclopropanecarboximidate?
The IUPAC name of [N'-[5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]pyridine-3-carbonyl]carbamimidoyl] cyclopropanecarboximidate (CID 162530132) is [N'-[5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]pyridine-3-carbonyl]carbamimidoyl] cyclopropanecarboximidate.
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] cyclopropanecarboximidate?
The canonical SMILES for [N'-[5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]pyridine-3-carbonyl]carbamimidoyl] cyclopropanecarboximidate is [H]/N=C(/O/C(N)=N/C(=O)c1cncc(C#Cc2c(N)ncc3nc(C)c(C)nc23)c1)C1CC1.
What is the InChIKey of [N'-[5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]pyridine-3-carbonyl]carbamimidoyl] cyclopropanecarboximidate?
The InChIKey is NLPMOIXISLSPMR-HIXSDJFHSA-N. The full InChI is InChI=1S/C22H20N8O2/c1-11-12(2)29-18-16(19(23)27-10-17(18)28-11)6-3-13-7-15(9-26-8-13)21(31)30-22(25)32-20(24)14-4-5-14/h7-10,14,24H,4-5H2,1-2H3,(H2,23,27)(H2,25,30,31)/b24-20+.
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] cyclopropanecarboximidate?
[N'-[5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]pyridine-3-carbonyl]carbamimidoyl] cyclopropanecarboximidate has a molecular weight of 428.46 g/mol, XLogP of 1.88, 2 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] cyclopropanecarboximidate is sourced from PubChem (CID 162530132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).