(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-[hydroxy(methyl)amino]but-2-en-1-one

C28H26ClFN8O2S — CID 139439824

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-[hydroxy(methyl)amino]but-2-en-1-one
SMILESCc1ccc2[nH]ncc2c1-c1c(Cl)cc2c(N3CCN(C(=O)/C=C/CN(C)O)CC3)nc(-c3cncs3)nc2c1F
InChIInChI=1S/C28H26ClFN8O2S/c1-16-5-6-20-18(13-32-35-20)23(16)24-19(29)12-17-26(25(24)30)33-27(21-14-31-15-41-21)34-28(17)38-10-8-37(9-11-38)22(39)4-3-7-36(2)40/h3-6,12-15,40H,7-11H2,1-2H3,(H,32,35)/b4-3+
InChIKeyOCCKAUHICRVLSH-ONEGZZNKSA-N
MW593.09 g/mol
LogP4.92
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-[hydroxy(methyl)amino]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-[hydroxy(methyl)amino]but-2-en-1-one (PubChem CID 139439824) has the molecular formula C28H26ClFN8O2S and a molecular weight of 593.09 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-[hydroxy(methyl)amino]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-[hydroxy(methyl)amino]but-2-en-1-one
PubChem CID139439824
Molecular FormulaC28H26ClFN8O2S
Molecular Weight593.09 g/mol
Exact Mass592.16
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-[hydroxy(methyl)amino]but-2-en-1-one
SMILESCc1ccc2[nH]ncc2c1-c1c(Cl)cc2c(N3CCN(C(=O)/C=C/CN(C)O)CC3)nc(-c3cncs3)nc2c1F
InChIInChI=1S/C28H26ClFN8O2S/c1-16-5-6-20-18(13-32-35-20)23(16)24-19(29)12-17-26(25(24)30)33-27(21-14-31-15-41-21)34-28(17)38-10-8-37(9-11-38)22(39)4-3-7-36(2)40/h3-6,12-15,40H,7-11H2,1-2H3,(H,32,35)/b4-3+
InChIKeyOCCKAUHICRVLSH-ONEGZZNKSA-N
XLogP4.92
TPSA114.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.09
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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-[hydroxy(methyl)amino]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-[hydroxy(methyl)amino]but-2-en-1-one (CID 139439824) 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-[hydroxy(methyl)amino]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-[hydroxy(methyl)amino]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-[hydroxy(methyl)amino]but-2-en-1-one is Cc1ccc2[nH]ncc2c1-c1c(Cl)cc2c(N3CCN(C(=O)/C=C/CN(C)O)CC3)nc(-c3cncs3)nc2c1F.
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-[hydroxy(methyl)amino]but-2-en-1-one?
The InChIKey is OCCKAUHICRVLSH-ONEGZZNKSA-N. The full InChI is InChI=1S/C28H26ClFN8O2S/c1-16-5-6-20-18(13-32-35-20)23(16)24-19(29)12-17-26(25(24)30)33-27(21-14-31-15-41-21)34-28(17)38-10-8-37(9-11-38)22(39)4-3-7-36(2)40/h3-6,12-15,40H,7-11H2,1-2H3,(H,32,35)/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-[hydroxy(methyl)amino]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-[hydroxy(methyl)amino]but-2-en-1-one has a molecular weight of 593.09 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 9 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-[hydroxy(methyl)amino]but-2-en-1-one is sourced from PubChem (CID 139439824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).