(E)-1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1,3-thiazol-5-yl)quinazolin-4-yl]piperazin-1-yl]-4-(methylamino)but-2-en-1-one

C28H26ClFN8OS — CID 118971881

IUPAC(E)-1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1,3-thiazol-5-yl)quinazolin-4-yl]piperazin-1-yl]-4-(methylamino)but-2-en-1-one
SMILESCNC/C=C/C(=O)N1CCN(c2nc(-c3cncs3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1
InChIInChI=1S/C28H26ClFN8OS/c1-16-5-6-20-18(13-33-36-20)23(16)24-19(29)12-17-26(25(24)30)34-27(21-14-32-15-40-21)35-28(17)38-10-8-37(9-11-38)22(39)4-3-7-31-2/h3-6,12-15,31H,7-11H2,1-2H3,(H,33,36)/b4-3+
InChIKeyRBYZLIWDLCOOMJ-ONEGZZNKSA-N
MW577.09 g/mol
LogP4.82
Rot. Bonds6

About (E)-1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1,3-thiazol-5-yl)quinazolin-4-yl]piperazin-1-yl]-4-(methylamino)but-2-en-1-one

(E)-1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1,3-thiazol-5-yl)quinazolin-4-yl]piperazin-1-yl]-4-(methylamino)but-2-en-1-one (PubChem CID 118971881) has the molecular formula C28H26ClFN8OS and a molecular weight of 577.09 g/mol. Its IUPAC name is (E)-1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1,3-thiazol-5-yl)quinazolin-4-yl]piperazin-1-yl]-4-(methylamino)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1,3-thiazol-5-yl)quinazolin-4-yl]piperazin-1-yl]-4-(methylamino)but-2-en-1-one
PubChem CID118971881
Molecular FormulaC28H26ClFN8OS
Molecular Weight577.09 g/mol
Exact Mass576.16
IUPAC Name(E)-1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1,3-thiazol-5-yl)quinazolin-4-yl]piperazin-1-yl]-4-(methylamino)but-2-en-1-one
SMILESCNC/C=C/C(=O)N1CCN(c2nc(-c3cncs3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1
InChIInChI=1S/C28H26ClFN8OS/c1-16-5-6-20-18(13-33-36-20)23(16)24-19(29)12-17-26(25(24)30)34-27(21-14-32-15-40-21)35-28(17)38-10-8-37(9-11-38)22(39)4-3-7-31-2/h3-6,12-15,31H,7-11H2,1-2H3,(H,33,36)/b4-3+
InChIKeyRBYZLIWDLCOOMJ-ONEGZZNKSA-N
XLogP4.82
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.09
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1,3-thiazol-5-yl)quinazolin-4-yl]piperazin-1-yl]-4-(methylamino)but-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1,3-thiazol-5-yl)quinazolin-4-yl]piperazin-1-yl]-4-(methylamino)but-2-en-1-one?
The IUPAC name of (E)-1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1,3-thiazol-5-yl)quinazolin-4-yl]piperazin-1-yl]-4-(methylamino)but-2-en-1-one (CID 118971881) is (E)-1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1,3-thiazol-5-yl)quinazolin-4-yl]piperazin-1-yl]-4-(methylamino)but-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1,3-thiazol-5-yl)quinazolin-4-yl]piperazin-1-yl]-4-(methylamino)but-2-en-1-one?
The canonical SMILES for (E)-1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1,3-thiazol-5-yl)quinazolin-4-yl]piperazin-1-yl]-4-(methylamino)but-2-en-1-one is CNC/C=C/C(=O)N1CCN(c2nc(-c3cncs3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1.
What is the InChIKey of (E)-1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1,3-thiazol-5-yl)quinazolin-4-yl]piperazin-1-yl]-4-(methylamino)but-2-en-1-one?
The InChIKey is RBYZLIWDLCOOMJ-ONEGZZNKSA-N. The full InChI is InChI=1S/C28H26ClFN8OS/c1-16-5-6-20-18(13-33-36-20)23(16)24-19(29)12-17-26(25(24)30)34-27(21-14-32-15-40-21)35-28(17)38-10-8-37(9-11-38)22(39)4-3-7-31-2/h3-6,12-15,31H,7-11H2,1-2H3,(H,33,36)/b4-3+.
What are the key properties of (E)-1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1,3-thiazol-5-yl)quinazolin-4-yl]piperazin-1-yl]-4-(methylamino)but-2-en-1-one?
(E)-1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1,3-thiazol-5-yl)quinazolin-4-yl]piperazin-1-yl]-4-(methylamino)but-2-en-1-one has a molecular weight of 577.09 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1,3-thiazol-5-yl)quinazolin-4-yl]piperazin-1-yl]-4-(methylamino)but-2-en-1-one is sourced from PubChem (CID 118971881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).