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

C25H24ClFN6O — CID 122606428

IUPAC(E)-1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]pent-2-en-1-one
SMILESCC/C=C/C(=O)N1CCN(c2ncnc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1
InChIInChI=1S/C25H24ClFN6O/c1-3-4-5-20(34)32-8-10-33(11-9-32)25-16-12-18(26)22(23(27)24(16)28-14-29-25)21-15(2)6-7-19-17(21)13-30-31-19/h4-7,12-14H,3,8-11H2,1-2H3,(H,30,31)/b5-4+
InChIKeyVMFCCCQBUUYLJS-SNAWJCMRSA-N
MW478.96 g/mol
LogP4.89
Rot. Bonds4

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

(E)-1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]pent-2-en-1-one (PubChem CID 122606428) has the molecular formula C25H24ClFN6O and a molecular weight of 478.96 g/mol. Its IUPAC name is (E)-1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]pent-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]pent-2-en-1-one
PubChem CID122606428
Molecular FormulaC25H24ClFN6O
Molecular Weight478.96 g/mol
Exact Mass478.17
IUPAC Name(E)-1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]pent-2-en-1-one
SMILESCC/C=C/C(=O)N1CCN(c2ncnc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1
InChIInChI=1S/C25H24ClFN6O/c1-3-4-5-20(34)32-8-10-33(11-9-32)25-16-12-18(26)22(23(27)24(16)28-14-29-25)21-15(2)6-7-19-17(21)13-30-31-19/h4-7,12-14H,3,8-11H2,1-2H3,(H,30,31)/b5-4+
InChIKeyVMFCCCQBUUYLJS-SNAWJCMRSA-N
XLogP4.89
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.96
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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)quinazolin-4-yl]piperazin-1-yl]pent-2-en-1-one?
The IUPAC name of (E)-1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]pent-2-en-1-one (CID 122606428) is (E)-1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]pent-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]pent-2-en-1-one?
The canonical SMILES for (E)-1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]pent-2-en-1-one is CC/C=C/C(=O)N1CCN(c2ncnc3c(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)quinazolin-4-yl]piperazin-1-yl]pent-2-en-1-one?
The InChIKey is VMFCCCQBUUYLJS-SNAWJCMRSA-N. The full InChI is InChI=1S/C25H24ClFN6O/c1-3-4-5-20(34)32-8-10-33(11-9-32)25-16-12-18(26)22(23(27)24(16)28-14-29-25)21-15(2)6-7-19-17(21)13-30-31-19/h4-7,12-14H,3,8-11H2,1-2H3,(H,30,31)/b5-4+.
What are the key properties of (E)-1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]pent-2-en-1-one?
(E)-1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]pent-2-en-1-one has a molecular weight of 478.96 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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)quinazolin-4-yl]piperazin-1-yl]pent-2-en-1-one is sourced from PubChem (CID 122606428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).