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

C26H27ClFN7O2 — CID 146250795

About (E)-1-[4-[6-chloro-8-fluoro-5-methoxy-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]-4-(methylamino)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-(methylamino)but-2-en-1-one (PubChem CID 146250795) has the molecular formula C26H27ClFN7O2 and a molecular weight of 524.00 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-(methylamino)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-(methylamino)but-2-en-1-one
• PubChem CID: 146250795
• Molecular Formula: C26H27ClFN7O2
• Molecular Weight: 524.00 g/mol
• Exact Mass: 523.19
• 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-(methylamino)but-2-en-1-one
• SMILES: CNC/C=C/C(=O)N1CCN(c2ncnc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)c(OC)c23)CC1
• InChI: InChI=1S/C26H27ClFN7O2/c1-15-6-7-17-16(13-32-33-17)19(15)20-22(27)25(37-3)21-24(23(20)28)30-14-31-26(21)35-11-9-34(10-12-35)18(36)5-4-8-29-2/h4-7,13-14,29H,8-12H2,1-3H3,(H,32,33)/b5-4+
• InChIKey: FVRKKXJQCJCBDN-SNAWJCMRSA-N
• XLogP: 3.71
• TPSA: 99.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.00
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

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-(methylamino)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-(methylamino)but-2-en-1-one (CID 146250795) is (E)-1-[4-[6-chloro-8-fluoro-5-methoxy-7-(5-methyl-1H-indazol-4-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-5-methoxy-7-(5-methyl-1H-indazol-4-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-5-methoxy-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]-4-(methylamino)but-2-en-1-one is CNC/C=C/C(=O)N1CCN(c2ncnc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)c(OC)c23)CC1.

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-(methylamino)but-2-en-1-one?

The InChIKey is FVRKKXJQCJCBDN-SNAWJCMRSA-N. The full InChI is InChI=1S/C26H27ClFN7O2/c1-15-6-7-17-16(13-32-33-17)19(15)20-22(27)25(37-3)21-24(23(20)28)30-14-31-26(21)35-11-9-34(10-12-35)18(36)5-4-8-29-2/h4-7,13-14,29H,8-12H2,1-3H3,(H,32,33)/b5-4+.

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-(methylamino)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-(methylamino)but-2-en-1-one has a molecular weight of 524.00 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 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-(methylamino)but-2-en-1-one is sourced from PubChem (CID 146250795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).