2-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone

C21H18FN5O2 — CID 58449098

IUPAC2-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone
SMILESC#CCOc1cnc(C(=O)Cc2ccc(F)c(CNc3cccnc3N)c2)cn1
InChIInChI=1S/C21H18FN5O2/c1-2-8-29-20-13-26-18(12-27-20)19(28)10-14-5-6-16(22)15(9-14)11-25-17-4-3-7-24-21(17)23/h1,3-7,9,12-13,25H,8,10-11H2,(H2,23,24)
InChIKeyMCYXCNFKQDTZJL-UHFFFAOYSA-N
MW391.41 g/mol
LogP2.64
Rot. Bonds8

About 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone

2-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone (PubChem CID 58449098) has the molecular formula C21H18FN5O2 and a molecular weight of 391.41 g/mol. Its IUPAC name is 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone.

Molecular Properties

Compound Name2-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone
PubChem CID58449098
Molecular FormulaC21H18FN5O2
Molecular Weight391.41 g/mol
Exact Mass391.14
IUPAC Name2-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone
SMILESC#CCOc1cnc(C(=O)Cc2ccc(F)c(CNc3cccnc3N)c2)cn1
InChIInChI=1S/C21H18FN5O2/c1-2-8-29-20-13-26-18(12-27-20)19(28)10-14-5-6-16(22)15(9-14)11-25-17-4-3-7-24-21(17)23/h1,3-7,9,12-13,25H,8,10-11H2,(H2,23,24)
InChIKeyMCYXCNFKQDTZJL-UHFFFAOYSA-N
XLogP2.64
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone with MolForge

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Related Compounds

2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone
CID 58448651
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-[(Z)-but-1-enyl]pyrazin-2-yl]ethanone
CID 58448562
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
N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-(4-methoxybut-2-ynoxy)pyrazine-2-carboxamide
CID 70235180
2-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-1-quinolin-2-ylethanone
CID 58449174
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-(2-ethoxyethoxy)pyrazine-2-carboxamide
CID 70235085
N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-[(E)-but-2-enoxy]pyrazine-2-carboxamide
CID 70233657
2-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-1-(5-methylpyrazin-2-yl)ethanone
CID 58448836
N-[[5-[2-(5-but-2-ynoxypyrazin-2-yl)-2-oxoethyl]-2-fluorophenyl]methylcarbamothioyl]benzamide
CID 58056029
2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-(3-fluoro-2-pyridinyl)ethanone
CID 58449100

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone?
The IUPAC name of 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone (CID 58449098) is 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone.
What is the SMILES notation for 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone?
The canonical SMILES for 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone is C#CCOc1cnc(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-prop-2-ynoxypyrazin-2-yl)ethanone?
The InChIKey is MCYXCNFKQDTZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O2/c1-2-8-29-20-13-26-18(12-27-20)19(28)10-14-5-6-16(22)15(9-14)11-25-17-4-3-7-24-21(17)23/h1,3-7,9,12-13,25H,8,10-11H2,(H2,23,24).
What are the key properties of 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone?
2-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone has a molecular weight of 391.41 g/mol, XLogP of 2.64, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone is sourced from PubChem (CID 58449098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).