2-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-1-[5-[(Z)-but-1-enyl]pyrazin-2-yl]ethanone

C22H22FN5O — CID 58448562

IUPAC2-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-1-[5-[(Z)-but-1-enyl]pyrazin-2-yl]ethanone
SMILESCC/C=C\c1cnc(C(=O)Cc2ccc(F)c(CNc3cccnc3N)c2)cn1
InChIInChI=1S/C22H22FN5O/c1-2-3-5-17-13-28-20(14-26-17)21(29)11-15-7-8-18(23)16(10-15)12-27-19-6-4-9-25-22(19)24/h3-10,13-14,27H,2,11-12H2,1H3,(H2,24,25)/b5-3-
InChIKeyDVOMWCDFCSOPDN-HYXAFXHYSA-N
MW391.45 g/mol
LogP4.05
Rot. Bonds8

About 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-1-[5-[(Z)-but-1-enyl]pyrazin-2-yl]ethanone

2-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-1-[5-[(Z)-but-1-enyl]pyrazin-2-yl]ethanone (PubChem CID 58448562) has the molecular formula C22H22FN5O and a molecular weight of 391.45 g/mol. Its IUPAC name is 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-1-[5-[(Z)-but-1-enyl]pyrazin-2-yl]ethanone.

Molecular Properties

Compound Name2-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-1-[5-[(Z)-but-1-enyl]pyrazin-2-yl]ethanone
PubChem CID58448562
Molecular FormulaC22H22FN5O
Molecular Weight391.45 g/mol
Exact Mass391.18
IUPAC Name2-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-1-[5-[(Z)-but-1-enyl]pyrazin-2-yl]ethanone
SMILESCC/C=C\c1cnc(C(=O)Cc2ccc(F)c(CNc3cccnc3N)c2)cn1
InChIInChI=1S/C22H22FN5O/c1-2-3-5-17-13-28-20(14-26-17)21(29)11-15-7-8-18(23)16(10-15)12-27-19-6-4-9-25-22(19)24/h3-10,13-14,27H,2,11-12H2,1H3,(H2,24,25)/b5-3-
InChIKeyDVOMWCDFCSOPDN-HYXAFXHYSA-N
XLogP4.05
TPSA93.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-1-[5-[(Z)-but-1-enyl]pyrazin-2-yl]ethanone with MolForge

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Related Compounds

2-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-1-(5-methylsulfanylpyrazin-2-yl)ethanone
CID 58449335
2-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]ethanone
CID 58449002
2-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone
CID 58449098
2-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-1-quinolin-2-ylethanone
CID 58449174
2-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-1-(5-methylpyrazin-2-yl)ethanone
CID 58448836
N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-methylsulfanylpyrazine-2-carboxamide
CID 70235300
2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-[5-(propan-2-ylideneamino)oxypyrazin-2-yl]ethanone
CID 58448942
N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-[(E)-but-2-enoxy]pyrazine-2-carboxamide
CID 70233657
2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-(3-fluoro-2-pyridinyl)ethanone
CID 58449100
2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-[5-(1H-pyrrol-2-yl)pyrazin-2-yl]ethanone
CID 58448510
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-(3,4-dihydro-2H-chromen-2-yl)ethanone
CID 58448684

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-1-[5-[(Z)-but-1-enyl]pyrazin-2-yl]ethanone?
The IUPAC name of 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-1-[5-[(Z)-but-1-enyl]pyrazin-2-yl]ethanone (CID 58448562) is 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-1-[5-[(Z)-but-1-enyl]pyrazin-2-yl]ethanone.
What is the SMILES notation for 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-1-[5-[(Z)-but-1-enyl]pyrazin-2-yl]ethanone?
The canonical SMILES for 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-1-[5-[(Z)-but-1-enyl]pyrazin-2-yl]ethanone is CC/C=C\c1cnc(C(=O)Cc2ccc(F)c(CNc3cccnc3N)c2)cn1.
What is the InChIKey of 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-1-[5-[(Z)-but-1-enyl]pyrazin-2-yl]ethanone?
The InChIKey is DVOMWCDFCSOPDN-HYXAFXHYSA-N. The full InChI is InChI=1S/C22H22FN5O/c1-2-3-5-17-13-28-20(14-26-17)21(29)11-15-7-8-18(23)16(10-15)12-27-19-6-4-9-25-22(19)24/h3-10,13-14,27H,2,11-12H2,1H3,(H2,24,25)/b5-3-.
What are the key properties of 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-1-[5-[(Z)-but-1-enyl]pyrazin-2-yl]ethanone?
2-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-1-[5-[(Z)-but-1-enyl]pyrazin-2-yl]ethanone has a molecular weight of 391.45 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-1-[5-[(Z)-but-1-enyl]pyrazin-2-yl]ethanone is sourced from PubChem (CID 58448562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).