N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-[(E)-but-2-enoxy]pyrazine-2-carboxamide

C21H21FN6O2 — CID 70233657

IUPACN-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-[(E)-but-2-enoxy]pyrazine-2-carboxamide
SMILESC/C=C/COc1cnc(C(=O)Nc2ccc(F)c(CNc3cccnc3N)c2)cn1
InChIInChI=1S/C21H21FN6O2/c1-2-3-9-30-19-13-26-18(12-27-19)21(29)28-15-6-7-16(22)14(10-15)11-25-17-5-4-8-24-20(17)23/h2-8,10,12-13,25H,9,11H2,1H3,(H2,23,24)(H,28,29)/b3-2+
InChIKeyBCMUQXKZMPIMHL-NSCUHMNNSA-N
MW408.44 g/mol
LogP3.41
Rot. Bonds8

About N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-[(E)-but-2-enoxy]pyrazine-2-carboxamide

N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-[(E)-but-2-enoxy]pyrazine-2-carboxamide (PubChem CID 70233657) has the molecular formula C21H21FN6O2 and a molecular weight of 408.44 g/mol. Its IUPAC name is N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-[(E)-but-2-enoxy]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-[(E)-but-2-enoxy]pyrazine-2-carboxamide
PubChem CID70233657
Molecular FormulaC21H21FN6O2
Molecular Weight408.44 g/mol
Exact Mass408.17
IUPAC NameN-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-[(E)-but-2-enoxy]pyrazine-2-carboxamide
SMILESC/C=C/COc1cnc(C(=O)Nc2ccc(F)c(CNc3cccnc3N)c2)cn1
InChIInChI=1S/C21H21FN6O2/c1-2-3-9-30-19-13-26-18(12-27-19)21(29)28-15-6-7-16(22)14(10-15)11-25-17-5-4-8-24-20(17)23/h2-8,10,12-13,25H,9,11H2,1H3,(H2,23,24)(H,28,29)/b3-2+
InChIKeyBCMUQXKZMPIMHL-NSCUHMNNSA-N
XLogP3.41
TPSA115.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-(2-ethoxyethoxy)pyrazine-2-carboxamide
CID 70235085
N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-(4-methoxybut-2-ynoxy)pyrazine-2-carboxamide
CID 70235180
N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-methylsulfanylpyrazine-2-carboxamide
CID 70235300
N-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-5-[(Z)-pent-2-enoxy]pyrazine-2-carboxamide
CID 70234668
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]-4-fluorophenyl]-2,4-dichlorobenzamide
CID 70233646
N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide
CID 70235259
N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-3-methylfuran-2-carboxamide
CID 45381482
N-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-5-(2-ethoxyethoxy)pyrazine-2-carboxamide
CID 70234102
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]phenyl]-5-[4-(methylamino)but-2-ynoxy]pyrazine-2-carboxamide
CID 70233726
N-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-5-pent-3-ynoxypyrazine-2-carboxamide
CID 70235307

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-[(E)-but-2-enoxy]pyrazine-2-carboxamide?
The IUPAC name of N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-[(E)-but-2-enoxy]pyrazine-2-carboxamide (CID 70233657) is N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-[(E)-but-2-enoxy]pyrazine-2-carboxamide.
What is the SMILES notation for N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-[(E)-but-2-enoxy]pyrazine-2-carboxamide?
The canonical SMILES for N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-[(E)-but-2-enoxy]pyrazine-2-carboxamide is C/C=C/COc1cnc(C(=O)Nc2ccc(F)c(CNc3cccnc3N)c2)cn1.
What is the InChIKey of N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-[(E)-but-2-enoxy]pyrazine-2-carboxamide?
The InChIKey is BCMUQXKZMPIMHL-NSCUHMNNSA-N. The full InChI is InChI=1S/C21H21FN6O2/c1-2-3-9-30-19-13-26-18(12-27-19)21(29)28-15-6-7-16(22)14(10-15)11-25-17-5-4-8-24-20(17)23/h2-8,10,12-13,25H,9,11H2,1H3,(H2,23,24)(H,28,29)/b3-2+.
What are the key properties of N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-[(E)-but-2-enoxy]pyrazine-2-carboxamide?
N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-[(E)-but-2-enoxy]pyrazine-2-carboxamide has a molecular weight of 408.44 g/mol, XLogP of 3.41, 8 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]-5-[(E)-but-2-enoxy]pyrazine-2-carboxamide is sourced from PubChem (CID 70233657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).