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

C21H19N5O2 — CID 58448651

IUPAC2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone
SMILESC#CCOc1cnc(C(=O)Cc2cccc(CNc3cccnc3N)c2)cn1
InChIInChI=1S/C21H19N5O2/c1-2-9-28-20-14-25-18(13-26-20)19(27)11-15-5-3-6-16(10-15)12-24-17-7-4-8-23-21(17)22/h1,3-8,10,13-14,24H,9,11-12H2,(H2,22,23)
InChIKeyPBGLRGMOCFGRSO-UHFFFAOYSA-N
MW373.42 g/mol
LogP2.50
Rot. Bonds8

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

2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone (PubChem CID 58448651) has the molecular formula C21H19N5O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone.

Molecular Properties

Compound Name2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone
PubChem CID58448651
Molecular FormulaC21H19N5O2
Molecular Weight373.42 g/mol
Exact Mass373.15
IUPAC Name2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone
SMILESC#CCOc1cnc(C(=O)Cc2cccc(CNc3cccnc3N)c2)cn1
InChIInChI=1S/C21H19N5O2/c1-2-9-28-20-14-25-18(13-26-20)19(27)11-15-5-3-6-16(10-15)12-24-17-7-4-8-23-21(17)22/h1,3-8,10,13-14,24H,9,11-12H2,(H2,22,23)
InChIKeyPBGLRGMOCFGRSO-UHFFFAOYSA-N
XLogP2.50
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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]phenyl]-1-[5-(propan-2-ylideneamino)oxypyrazin-2-yl]ethanone
CID 58448942
2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-[5-(1H-pyrrol-2-yl)pyrazin-2-yl]ethanone
CID 58448510
2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-quinoxalin-2-ylethanone
CID 58448620
N-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-5-[4-(methylamino)but-2-ynoxy]pyrazine-2-carboxamide
CID 70233726
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-bromothiophen-2-yl)ethanone
CID 58448850
2-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-1-(5-methylpyrazin-2-yl)ethanone
CID 58448836
2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-(3-methyl-1,2-oxazol-5-yl)ethanone
CID 58448614
2-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-1-(5-methylsulfanylpyrazin-2-yl)ethanone
CID 58449335
2-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-1-quinoxalin-2-ylethanone
CID 58448444
N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-(4-methoxybut-2-ynoxy)pyrazine-2-carboxamide
CID 70235180

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone?
The IUPAC name of 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone (CID 58448651) is 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone.
What is the SMILES notation for 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone?
The canonical SMILES for 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone is C#CCOc1cnc(C(=O)Cc2cccc(CNc3cccnc3N)c2)cn1.
What is the InChIKey of 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone?
The InChIKey is PBGLRGMOCFGRSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2/c1-2-9-28-20-14-25-18(13-26-20)19(27)11-15-5-3-6-16(10-15)12-24-17-7-4-8-23-21(17)22/h1,3-8,10,13-14,24H,9,11-12H2,(H2,22,23).
What are the key properties of 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone?
2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone has a molecular weight of 373.42 g/mol, XLogP of 2.50, 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]phenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone is sourced from PubChem (CID 58448651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).