1-[(2S)-4-[6-ethoxy-2-[(E)-2-(5-fluoro-4-methoxy-6-methyl-2-pyridinyl)ethenyl]quinazolin-4-yl]-2-ethylpiperazin-1-yl]prop-2-en-1-one

C28H32FN5O3 — CID 176727986

IUPAC1-[(2S)-4-[6-ethoxy-2-[(E)-2-(5-fluoro-4-methoxy-6-methyl-2-pyridinyl)ethenyl]quinazolin-4-yl]-2-ethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(/C=C/c3cc(OC)c(F)c(C)n3)nc3ccc(OCC)cc23)C[C@@H]1CC
InChIInChI=1S/C28H32FN5O3/c1-6-20-17-33(13-14-34(20)26(35)7-2)28-22-16-21(37-8-3)10-11-23(22)31-25(32-28)12-9-19-15-24(36-5)27(29)18(4)30-19/h7,9-12,15-16,20H,2,6,8,13-14,17H2,1,3-5H3/b12-9+/t20-/m0/s1
InChIKeyJJTZWYAPSIZKBT-JTPHSUOKSA-N
MW505.59 g/mol
LogP4.66
Rot. Bonds8

About 1-[(2S)-4-[6-ethoxy-2-[(E)-2-(5-fluoro-4-methoxy-6-methyl-2-pyridinyl)ethenyl]quinazolin-4-yl]-2-ethylpiperazin-1-yl]prop-2-en-1-one

1-[(2S)-4-[6-ethoxy-2-[(E)-2-(5-fluoro-4-methoxy-6-methyl-2-pyridinyl)ethenyl]quinazolin-4-yl]-2-ethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 176727986) has the molecular formula C28H32FN5O3 and a molecular weight of 505.59 g/mol. Its IUPAC name is 1-[(2S)-4-[6-ethoxy-2-[(E)-2-(5-fluoro-4-methoxy-6-methyl-2-pyridinyl)ethenyl]quinazolin-4-yl]-2-ethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2S)-4-[6-ethoxy-2-[(E)-2-(5-fluoro-4-methoxy-6-methyl-2-pyridinyl)ethenyl]quinazolin-4-yl]-2-ethylpiperazin-1-yl]prop-2-en-1-one
PubChem CID176727986
Molecular FormulaC28H32FN5O3
Molecular Weight505.59 g/mol
Exact Mass505.25
IUPAC Name1-[(2S)-4-[6-ethoxy-2-[(E)-2-(5-fluoro-4-methoxy-6-methyl-2-pyridinyl)ethenyl]quinazolin-4-yl]-2-ethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(/C=C/c3cc(OC)c(F)c(C)n3)nc3ccc(OCC)cc23)C[C@@H]1CC
InChIInChI=1S/C28H32FN5O3/c1-6-20-17-33(13-14-34(20)26(35)7-2)28-22-16-21(37-8-3)10-11-23(22)31-25(32-28)12-9-19-15-24(36-5)27(29)18(4)30-19/h7,9-12,15-16,20H,2,6,8,13-14,17H2,1,3-5H3/b12-9+/t20-/m0/s1
InChIKeyJJTZWYAPSIZKBT-JTPHSUOKSA-N
XLogP4.66
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.59
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-[6-ethoxy-2-[(E)-2-(5-fluoro-4-methoxy-6-methyl-2-pyridinyl)ethenyl]quinazolin-4-yl]-2-ethylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2S)-4-[6-ethoxy-2-[(E)-2-(5-fluoro-4-methoxy-6-methyl-2-pyridinyl)ethenyl]quinazolin-4-yl]-2-ethylpiperazin-1-yl]prop-2-en-1-one (CID 176727986) is 1-[(2S)-4-[6-ethoxy-2-[(E)-2-(5-fluoro-4-methoxy-6-methyl-2-pyridinyl)ethenyl]quinazolin-4-yl]-2-ethylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2S)-4-[6-ethoxy-2-[(E)-2-(5-fluoro-4-methoxy-6-methyl-2-pyridinyl)ethenyl]quinazolin-4-yl]-2-ethylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2S)-4-[6-ethoxy-2-[(E)-2-(5-fluoro-4-methoxy-6-methyl-2-pyridinyl)ethenyl]quinazolin-4-yl]-2-ethylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(/C=C/c3cc(OC)c(F)c(C)n3)nc3ccc(OCC)cc23)C[C@@H]1CC.
What is the InChIKey of 1-[(2S)-4-[6-ethoxy-2-[(E)-2-(5-fluoro-4-methoxy-6-methyl-2-pyridinyl)ethenyl]quinazolin-4-yl]-2-ethylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is JJTZWYAPSIZKBT-JTPHSUOKSA-N. The full InChI is InChI=1S/C28H32FN5O3/c1-6-20-17-33(13-14-34(20)26(35)7-2)28-22-16-21(37-8-3)10-11-23(22)31-25(32-28)12-9-19-15-24(36-5)27(29)18(4)30-19/h7,9-12,15-16,20H,2,6,8,13-14,17H2,1,3-5H3/b12-9+/t20-/m0/s1.
What are the key properties of 1-[(2S)-4-[6-ethoxy-2-[(E)-2-(5-fluoro-4-methoxy-6-methyl-2-pyridinyl)ethenyl]quinazolin-4-yl]-2-ethylpiperazin-1-yl]prop-2-en-1-one?
1-[(2S)-4-[6-ethoxy-2-[(E)-2-(5-fluoro-4-methoxy-6-methyl-2-pyridinyl)ethenyl]quinazolin-4-yl]-2-ethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 505.59 g/mol, XLogP of 4.66, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-[6-ethoxy-2-[(E)-2-(5-fluoro-4-methoxy-6-methyl-2-pyridinyl)ethenyl]quinazolin-4-yl]-2-ethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 176727986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).