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

C27H29ClFN7O2 — CID 146250773

IUPAC(E)-1-[4-[6-chloro-8-fluoro-5-methoxy-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one
SMILESCOc1c(Cl)c(-c2c(C)ccc3[nH]ncc23)c(F)c2ncnc(N3CCN(C(=O)/C=C/CN(C)C)CC3)c12
InChIInChI=1S/C27H29ClFN7O2/c1-16-7-8-18-17(14-32-33-18)20(16)21-23(28)26(38-4)22-25(24(21)29)30-15-31-27(22)36-12-10-35(11-13-36)19(37)6-5-9-34(2)3/h5-8,14-15H,9-13H2,1-4H3,(H,32,33)/b6-5+
InChIKeyABLPKEPRSNWLOV-AATRIKPKSA-N
MW538.03 g/mol
LogP4.05
Rot. Bonds6

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

(E)-1-[4-[6-chloro-8-fluoro-5-methoxy-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one (PubChem CID 146250773) has the molecular formula C27H29ClFN7O2 and a molecular weight of 538.03 g/mol. Its IUPAC name is (E)-1-[4-[6-chloro-8-fluoro-5-methoxy-7-(5-methyl-1H-indazol-4-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-5-methoxy-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one
PubChem CID146250773
Molecular FormulaC27H29ClFN7O2
Molecular Weight538.03 g/mol
Exact Mass537.21
IUPAC Name(E)-1-[4-[6-chloro-8-fluoro-5-methoxy-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one
SMILESCOc1c(Cl)c(-c2c(C)ccc3[nH]ncc23)c(F)c2ncnc(N3CCN(C(=O)/C=C/CN(C)C)CC3)c12
InChIInChI=1S/C27H29ClFN7O2/c1-16-7-8-18-17(14-32-33-18)20(16)21-23(28)26(38-4)22-25(24(21)29)30-15-31-27(22)36-12-10-35(11-13-36)19(37)6-5-9-34(2)3/h5-8,14-15H,9-13H2,1-4H3,(H,32,33)/b6-5+
InChIKeyABLPKEPRSNWLOV-AATRIKPKSA-N
XLogP4.05
TPSA90.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.03
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-1-[4-[6-chloro-8-fluoro-5-methoxy-7-(5-methyl-1H-indazol-4-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-5-methoxy-7-(5-methyl-1H-indazol-4-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-5-methoxy-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one (CID 146250773) is (E)-1-[4-[6-chloro-8-fluoro-5-methoxy-7-(5-methyl-1H-indazol-4-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-5-methoxy-7-(5-methyl-1H-indazol-4-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-5-methoxy-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one is COc1c(Cl)c(-c2c(C)ccc3[nH]ncc23)c(F)c2ncnc(N3CCN(C(=O)/C=C/CN(C)C)CC3)c12.
What is the InChIKey of (E)-1-[4-[6-chloro-8-fluoro-5-methoxy-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one?
The InChIKey is ABLPKEPRSNWLOV-AATRIKPKSA-N. The full InChI is InChI=1S/C27H29ClFN7O2/c1-16-7-8-18-17(14-32-33-18)20(16)21-23(28)26(38-4)22-25(24(21)29)30-15-31-27(22)36-12-10-35(11-13-36)19(37)6-5-9-34(2)3/h5-8,14-15H,9-13H2,1-4H3,(H,32,33)/b6-5+.
What are the key properties of (E)-1-[4-[6-chloro-8-fluoro-5-methoxy-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one?
(E)-1-[4-[6-chloro-8-fluoro-5-methoxy-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one has a molecular weight of 538.03 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[6-chloro-8-fluoro-5-methoxy-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 146250773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).