N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]formamide;2-(4-chlorobut-2-ynoxy)-5-methylpyrazine

C22H22ClFN6O2 — CID 143980576

IUPACN-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]formamide;2-(4-chlorobut-2-ynoxy)-5-methylpyrazine
SMILESCc1cnc(OCC#CCCl)cn1.Nc1ncccc1NCc1cc(NC=O)ccc1F
InChIInChI=1S/C13H13FN4O.C9H9ClN2O/c14-11-4-3-10(18-8-19)6-9(11)7-17-12-2-1-5-16-13(12)15;1-8-6-12-9(7-11-8)13-5-3-2-4-10/h1-6,8,17H,7H2,(H2,15,16)(H,18,19);6-7H,4-5H2,1H3
InChIKeyZPZCMTHJVJADCW-UHFFFAOYSA-N
MW456.91 g/mol
LogP3.39
Rot. Bonds7

About N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]formamide;2-(4-chlorobut-2-ynoxy)-5-methylpyrazine

N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]formamide;2-(4-chlorobut-2-ynoxy)-5-methylpyrazine (PubChem CID 143980576) has the molecular formula C22H22ClFN6O2 and a molecular weight of 456.91 g/mol. Its IUPAC name is N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]formamide;2-(4-chlorobut-2-ynoxy)-5-methylpyrazine.

Molecular Properties

Compound NameN-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]formamide;2-(4-chlorobut-2-ynoxy)-5-methylpyrazine
PubChem CID143980576
Molecular FormulaC22H22ClFN6O2
Molecular Weight456.91 g/mol
Exact Mass456.15
IUPAC NameN-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]formamide;2-(4-chlorobut-2-ynoxy)-5-methylpyrazine
SMILESCc1cnc(OCC#CCCl)cn1.Nc1ncccc1NCc1cc(NC=O)ccc1F
InChIInChI=1S/C13H13FN4O.C9H9ClN2O/c14-11-4-3-10(18-8-19)6-9(11)7-17-12-2-1-5-16-13(12)15;1-8-6-12-9(7-11-8)13-5-3-2-4-10/h1-6,8,17H,7H2,(H2,15,16)(H,18,19);6-7H,4-5H2,1H3
InChIKeyZPZCMTHJVJADCW-UHFFFAOYSA-N
XLogP3.39
TPSA115.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.91
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-(4-methoxybut-2-ynoxy)pyrazine-2-carboxamide
CID 70235180
N-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]formamide;2-methyl-5-(2-methylprop-2-enoxy)pyrazine
CID 143980591
N-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]formamide;2-but-3-ynoxy-5-methylpyrazine
CID 143980568
N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-[(E)-but-2-enoxy]pyrazine-2-carboxamide
CID 70233657
N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-(2-ethoxyethoxy)pyrazine-2-carboxamide
CID 70235085
2-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone
CID 58449098
N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-3-methylfuran-2-carboxamide
CID 45381482
N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-(2-methoxyethoxy)pyridine-2-carboxamide
CID 70234536
N-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]formamide
CID 143980472
N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-methylsulfanylpyrazine-2-carboxamide
CID 70235300
N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-2,4-dichlorobenzamide
CID 70233646
N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide
CID 70235259

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]formamide;2-(4-chlorobut-2-ynoxy)-5-methylpyrazine?
The IUPAC name of N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]formamide;2-(4-chlorobut-2-ynoxy)-5-methylpyrazine (CID 143980576) is N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]formamide;2-(4-chlorobut-2-ynoxy)-5-methylpyrazine.
What is the SMILES notation for N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]formamide;2-(4-chlorobut-2-ynoxy)-5-methylpyrazine?
The canonical SMILES for N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]formamide;2-(4-chlorobut-2-ynoxy)-5-methylpyrazine is Cc1cnc(OCC#CCCl)cn1.Nc1ncccc1NCc1cc(NC=O)ccc1F.
What is the InChIKey of N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]formamide;2-(4-chlorobut-2-ynoxy)-5-methylpyrazine?
The InChIKey is ZPZCMTHJVJADCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O.C9H9ClN2O/c14-11-4-3-10(18-8-19)6-9(11)7-17-12-2-1-5-16-13(12)15;1-8-6-12-9(7-11-8)13-5-3-2-4-10/h1-6,8,17H,7H2,(H2,15,16)(H,18,19);6-7H,4-5H2,1H3.
What are the key properties of N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]formamide;2-(4-chlorobut-2-ynoxy)-5-methylpyrazine?
N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]formamide;2-(4-chlorobut-2-ynoxy)-5-methylpyrazine has a molecular weight of 456.91 g/mol, XLogP of 3.39, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]formamide;2-(4-chlorobut-2-ynoxy)-5-methylpyrazine is sourced from PubChem (CID 143980576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).