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

C28H30FN5O3 — CID 176727989

IUPAC1-[(2S)-4-[6-cyclopropyloxy-2-[(E)-2-(5-fluoro-4-methoxy-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)cn3)nc3ccc(OC4CC4)cc23)C[C@@H]1CC
InChIInChI=1S/C28H30FN5O3/c1-4-19-17-33(12-13-34(19)27(35)5-2)28-22-15-21(37-20-7-8-20)9-10-24(22)31-26(32-28)11-6-18-14-25(36-3)23(29)16-30-18/h5-6,9-11,14-16,19-20H,2,4,7-8,12-13,17H2,1,3H3/b11-6+/t19-/m0/s1
InChIKeyZJKSEMNLZAAAKG-NJGYHNCTSA-N
MW503.58 g/mol
LogP4.50
Rot. Bonds8

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

1-[(2S)-4-[6-cyclopropyloxy-2-[(E)-2-(5-fluoro-4-methoxy-2-pyridinyl)ethenyl]quinazolin-4-yl]-2-ethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 176727989) has the molecular formula C28H30FN5O3 and a molecular weight of 503.58 g/mol. Its IUPAC name is 1-[(2S)-4-[6-cyclopropyloxy-2-[(E)-2-(5-fluoro-4-methoxy-2-pyridinyl)ethenyl]quinazolin-4-yl]-2-ethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2S)-4-[6-cyclopropyloxy-2-[(E)-2-(5-fluoro-4-methoxy-2-pyridinyl)ethenyl]quinazolin-4-yl]-2-ethylpiperazin-1-yl]prop-2-en-1-one
PubChem CID176727989
Molecular FormulaC28H30FN5O3
Molecular Weight503.58 g/mol
Exact Mass503.23
IUPAC Name1-[(2S)-4-[6-cyclopropyloxy-2-[(E)-2-(5-fluoro-4-methoxy-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)cn3)nc3ccc(OC4CC4)cc23)C[C@@H]1CC
InChIInChI=1S/C28H30FN5O3/c1-4-19-17-33(12-13-34(19)27(35)5-2)28-22-15-21(37-20-7-8-20)9-10-24(22)31-26(32-28)11-6-18-14-25(36-3)23(29)16-30-18/h5-6,9-11,14-16,19-20H,2,4,7-8,12-13,17H2,1,3H3/b11-6+/t19-/m0/s1
InChIKeyZJKSEMNLZAAAKG-NJGYHNCTSA-N
XLogP4.50
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 54.50
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-cyclopropyloxy-2-[(E)-2-(5-fluoro-4-methoxy-2-pyridinyl)ethenyl]quinazolin-4-yl]-2-ethylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2S)-4-[6-cyclopropyloxy-2-[(E)-2-(5-fluoro-4-methoxy-2-pyridinyl)ethenyl]quinazolin-4-yl]-2-ethylpiperazin-1-yl]prop-2-en-1-one (CID 176727989) is 1-[(2S)-4-[6-cyclopropyloxy-2-[(E)-2-(5-fluoro-4-methoxy-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-cyclopropyloxy-2-[(E)-2-(5-fluoro-4-methoxy-2-pyridinyl)ethenyl]quinazolin-4-yl]-2-ethylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2S)-4-[6-cyclopropyloxy-2-[(E)-2-(5-fluoro-4-methoxy-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)cn3)nc3ccc(OC4CC4)cc23)C[C@@H]1CC.
What is the InChIKey of 1-[(2S)-4-[6-cyclopropyloxy-2-[(E)-2-(5-fluoro-4-methoxy-2-pyridinyl)ethenyl]quinazolin-4-yl]-2-ethylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is ZJKSEMNLZAAAKG-NJGYHNCTSA-N. The full InChI is InChI=1S/C28H30FN5O3/c1-4-19-17-33(12-13-34(19)27(35)5-2)28-22-15-21(37-20-7-8-20)9-10-24(22)31-26(32-28)11-6-18-14-25(36-3)23(29)16-30-18/h5-6,9-11,14-16,19-20H,2,4,7-8,12-13,17H2,1,3H3/b11-6+/t19-/m0/s1.
What are the key properties of 1-[(2S)-4-[6-cyclopropyloxy-2-[(E)-2-(5-fluoro-4-methoxy-2-pyridinyl)ethenyl]quinazolin-4-yl]-2-ethylpiperazin-1-yl]prop-2-en-1-one?
1-[(2S)-4-[6-cyclopropyloxy-2-[(E)-2-(5-fluoro-4-methoxy-2-pyridinyl)ethenyl]quinazolin-4-yl]-2-ethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 503.58 g/mol, XLogP of 4.50, 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-cyclopropyloxy-2-[(E)-2-(5-fluoro-4-methoxy-2-pyridinyl)ethenyl]quinazolin-4-yl]-2-ethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 176727989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).