[4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorophenyl]-(4-ethylpiperazin-1-yl)methanone

C27H28FN5O — CID 46932206

IUPAC[4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorophenyl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCc1nccc(-c2ccc(C(=O)N3CCN(CC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C27H28FN5O/c1-3-25-22(8-5-19-6-10-26(29)31-18-19)21(11-12-30-25)20-7-9-23(24(28)17-20)27(34)33-15-13-32(4-2)14-16-33/h6-7,9-12,17-18H,3-4,13-16H2,1-2H3,(H2,29,31)
InChIKeyVUWRNNIODYIFOX-UHFFFAOYSA-N
MW457.55 g/mol
LogP3.60
Rot. Bonds4

About [4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorophenyl]-(4-ethylpiperazin-1-yl)methanone

[4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorophenyl]-(4-ethylpiperazin-1-yl)methanone (PubChem CID 46932206) has the molecular formula C27H28FN5O and a molecular weight of 457.55 g/mol. Its IUPAC name is [4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorophenyl]-(4-ethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorophenyl]-(4-ethylpiperazin-1-yl)methanone
PubChem CID46932206
Molecular FormulaC27H28FN5O
Molecular Weight457.55 g/mol
Exact Mass457.23
IUPAC Name[4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorophenyl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCc1nccc(-c2ccc(C(=O)N3CCN(CC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C27H28FN5O/c1-3-25-22(8-5-19-6-10-26(29)31-18-19)21(11-12-30-25)20-7-9-23(24(28)17-20)27(34)33-15-13-32(4-2)14-16-33/h6-7,9-12,17-18H,3-4,13-16H2,1-2H3,(H2,29,31)
InChIKeyVUWRNNIODYIFOX-UHFFFAOYSA-N
XLogP3.60
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorophenyl]-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone
CID 58235272
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(4-prop-2-ynylpiperazin-1-yl)methanone
CID 53354249
[4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-chlorophenyl]-(4-methylpiperazin-1-yl)methanone;[4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorophenyl]-(4-ethylpiperazin-1-yl)methanone;[4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorophenyl]-(4-methylpiperazin-1-yl)methanone;[4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorophenyl]-piperazin-1-ylmethanone;[4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone;[4-[2-ethyl-3-[2-[6-(methylamino)-3-pyridinyl]ethynyl]-4-pyridinyl]-2-fluorophenyl]-(4-methylpiperazin-1-yl)methanone
CID 173016530
2-[4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorobenzoyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 58072858
[4-[2-ethyl-3-[2-(6-ethyl-3-pyridinyl)ethynyl]-4-pyridinyl]-2-fluorophenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone
CID 58235231
4-[2-ethyl-3-[2-(6-ethyl-3-pyridinyl)ethynyl]-4-pyridinyl]-2-fluorobenzoic acid
CID 58235325
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone
CID 58073075
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)methanone
CID 58072834
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 58072608
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]methanone
CID 76687271
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[3-(diethylamino)pyrrolidin-1-yl]methanone
CID 58072953
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-butylpiperazin-1-yl)methanone
CID 53353761

Frequently Asked Questions

What is the IUPAC name of [4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorophenyl]-(4-ethylpiperazin-1-yl)methanone?
The IUPAC name of [4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorophenyl]-(4-ethylpiperazin-1-yl)methanone (CID 46932206) is [4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorophenyl]-(4-ethylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorophenyl]-(4-ethylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorophenyl]-(4-ethylpiperazin-1-yl)methanone is CCc1nccc(-c2ccc(C(=O)N3CCN(CC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1.
What is the InChIKey of [4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorophenyl]-(4-ethylpiperazin-1-yl)methanone?
The InChIKey is VUWRNNIODYIFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O/c1-3-25-22(8-5-19-6-10-26(29)31-18-19)21(11-12-30-25)20-7-9-23(24(28)17-20)27(34)33-15-13-32(4-2)14-16-33/h6-7,9-12,17-18H,3-4,13-16H2,1-2H3,(H2,29,31).
What are the key properties of [4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorophenyl]-(4-ethylpiperazin-1-yl)methanone?
[4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorophenyl]-(4-ethylpiperazin-1-yl)methanone has a molecular weight of 457.55 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorophenyl]-(4-ethylpiperazin-1-yl)methanone is sourced from PubChem (CID 46932206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).