(3E)-3-[6-chloro-8-fluoro-4-(4-methylpiperazin-1-yl)quinazolin-7-yl]-4-fluoropenta-1,3-dien-2-ol;ethane

C20H25ClF2N4O — CID 154677915

IUPAC(3E)-3-[6-chloro-8-fluoro-4-(4-methylpiperazin-1-yl)quinazolin-7-yl]-4-fluoropenta-1,3-dien-2-ol;ethane
SMILESC=C(O)/C(=C(\C)F)c1c(Cl)cc2c(N3CCN(C)CC3)ncnc2c1F.CC
InChIInChI=1S/C18H19ClF2N4O.C2H6/c1-10(20)14(11(2)26)15-13(19)8-12-17(16(15)21)22-9-23-18(12)25-6-4-24(3)5-7-25;1-2/h8-9,26H,2,4-7H2,1,3H3;1-2H3/b14-10-;
InChIKeyAXYGEIOXGTVUSS-DZOOLQPHSA-N
MW410.90 g/mol
LogP4.97
Rot. Bonds3

About (3E)-3-[6-chloro-8-fluoro-4-(4-methylpiperazin-1-yl)quinazolin-7-yl]-4-fluoropenta-1,3-dien-2-ol;ethane

(3E)-3-[6-chloro-8-fluoro-4-(4-methylpiperazin-1-yl)quinazolin-7-yl]-4-fluoropenta-1,3-dien-2-ol;ethane (PubChem CID 154677915) has the molecular formula C20H25ClF2N4O and a molecular weight of 410.90 g/mol. Its IUPAC name is (3E)-3-[6-chloro-8-fluoro-4-(4-methylpiperazin-1-yl)quinazolin-7-yl]-4-fluoropenta-1,3-dien-2-ol;ethane.

Molecular Properties

Compound Name(3E)-3-[6-chloro-8-fluoro-4-(4-methylpiperazin-1-yl)quinazolin-7-yl]-4-fluoropenta-1,3-dien-2-ol;ethane
PubChem CID154677915
Molecular FormulaC20H25ClF2N4O
Molecular Weight410.90 g/mol
Exact Mass410.17
IUPAC Name(3E)-3-[6-chloro-8-fluoro-4-(4-methylpiperazin-1-yl)quinazolin-7-yl]-4-fluoropenta-1,3-dien-2-ol;ethane
SMILESC=C(O)/C(=C(\C)F)c1c(Cl)cc2c(N3CCN(C)CC3)ncnc2c1F.CC
InChIInChI=1S/C18H19ClF2N4O.C2H6/c1-10(20)14(11(2)26)15-13(19)8-12-17(16(15)21)22-9-23-18(12)25-6-4-24(3)5-7-25;1-2/h8-9,26H,2,4-7H2,1,3H3;1-2H3/b14-10-;
InChIKeyAXYGEIOXGTVUSS-DZOOLQPHSA-N
XLogP4.97
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.90
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[6-chloro-8-fluoro-4-(4-methylpiperazin-1-yl)quinazolin-7-yl]-4-fluoropenta-1,3-dien-2-ol;ethane?
The IUPAC name of (3E)-3-[6-chloro-8-fluoro-4-(4-methylpiperazin-1-yl)quinazolin-7-yl]-4-fluoropenta-1,3-dien-2-ol;ethane (CID 154677915) is (3E)-3-[6-chloro-8-fluoro-4-(4-methylpiperazin-1-yl)quinazolin-7-yl]-4-fluoropenta-1,3-dien-2-ol;ethane.
What is the SMILES notation for (3E)-3-[6-chloro-8-fluoro-4-(4-methylpiperazin-1-yl)quinazolin-7-yl]-4-fluoropenta-1,3-dien-2-ol;ethane?
The canonical SMILES for (3E)-3-[6-chloro-8-fluoro-4-(4-methylpiperazin-1-yl)quinazolin-7-yl]-4-fluoropenta-1,3-dien-2-ol;ethane is C=C(O)/C(=C(\C)F)c1c(Cl)cc2c(N3CCN(C)CC3)ncnc2c1F.CC.
What is the InChIKey of (3E)-3-[6-chloro-8-fluoro-4-(4-methylpiperazin-1-yl)quinazolin-7-yl]-4-fluoropenta-1,3-dien-2-ol;ethane?
The InChIKey is AXYGEIOXGTVUSS-DZOOLQPHSA-N. The full InChI is InChI=1S/C18H19ClF2N4O.C2H6/c1-10(20)14(11(2)26)15-13(19)8-12-17(16(15)21)22-9-23-18(12)25-6-4-24(3)5-7-25;1-2/h8-9,26H,2,4-7H2,1,3H3;1-2H3/b14-10-;.
What are the key properties of (3E)-3-[6-chloro-8-fluoro-4-(4-methylpiperazin-1-yl)quinazolin-7-yl]-4-fluoropenta-1,3-dien-2-ol;ethane?
(3E)-3-[6-chloro-8-fluoro-4-(4-methylpiperazin-1-yl)quinazolin-7-yl]-4-fluoropenta-1,3-dien-2-ol;ethane has a molecular weight of 410.90 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[6-chloro-8-fluoro-4-(4-methylpiperazin-1-yl)quinazolin-7-yl]-4-fluoropenta-1,3-dien-2-ol;ethane is sourced from PubChem (CID 154677915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).