(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-(dimethylamino)but-2-en-1-one

C29H28ClFN8OS — CID 118019168

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-(dimethylamino)but-2-en-1-one
SMILESCc1ccc2[nH]ncc2c1-c1c(Cl)cc2c(N3CCN(C(=O)/C=C/CN(C)C)CC3)nc(-c3cncs3)nc2c1F
InChIInChI=1S/C29H28ClFN8OS/c1-17-6-7-21-19(14-33-36-21)24(17)25-20(30)13-18-27(26(25)31)34-28(22-15-32-16-41-22)35-29(18)39-11-9-38(10-12-39)23(40)5-4-8-37(2)3/h4-7,13-16H,8-12H2,1-3H3,(H,33,36)/b5-4+
InChIKeyWRVGKLHLVPRANC-SNAWJCMRSA-N
MW591.12 g/mol
LogP5.16
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-(dimethylamino)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-(dimethylamino)but-2-en-1-one (PubChem CID 118019168) has the molecular formula C29H28ClFN8OS and a molecular weight of 591.12 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-(dimethylamino)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-(dimethylamino)but-2-en-1-one
PubChem CID118019168
Molecular FormulaC29H28ClFN8OS
Molecular Weight591.12 g/mol
Exact Mass590.18
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-(dimethylamino)but-2-en-1-one
SMILESCc1ccc2[nH]ncc2c1-c1c(Cl)cc2c(N3CCN(C(=O)/C=C/CN(C)C)CC3)nc(-c3cncs3)nc2c1F
InChIInChI=1S/C29H28ClFN8OS/c1-17-6-7-21-19(14-33-36-21)24(17)25-20(30)13-18-27(26(25)31)34-28(22-15-32-16-41-22)35-29(18)39-11-9-38(10-12-39)23(40)5-4-8-37(2)3/h4-7,13-16H,8-12H2,1-3H3,(H,33,36)/b5-4+
InChIKeyWRVGKLHLVPRANC-SNAWJCMRSA-N
XLogP5.16
TPSA94.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.12
LogP ≤ 55.16
H-Bond Donors ≤ 51
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-(dimethylamino)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-(dimethylamino)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-(dimethylamino)but-2-en-1-one (CID 118019168) 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-(dimethylamino)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-(dimethylamino)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-(dimethylamino)but-2-en-1-one is Cc1ccc2[nH]ncc2c1-c1c(Cl)cc2c(N3CCN(C(=O)/C=C/CN(C)C)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-(dimethylamino)but-2-en-1-one?
The InChIKey is WRVGKLHLVPRANC-SNAWJCMRSA-N. The full InChI is InChI=1S/C29H28ClFN8OS/c1-17-6-7-21-19(14-33-36-21)24(17)25-20(30)13-18-27(26(25)31)34-28(22-15-32-16-41-22)35-29(18)39-11-9-38(10-12-39)23(40)5-4-8-37(2)3/h4-7,13-16H,8-12H2,1-3H3,(H,33,36)/b5-4+.
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-(dimethylamino)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-(dimethylamino)but-2-en-1-one has a molecular weight of 591.12 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 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-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 118019168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).