1-[4-[8-[(5-methyl-1H-indazol-4-yl)oxy]-2-(1,3-thiazol-4-ylmethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C27H25N7O3S — CID 139346159

About 1-[4-[8-[(5-methyl-1H-indazol-4-yl)oxy]-2-(1,3-thiazol-4-ylmethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[8-[(5-methyl-1H-indazol-4-yl)oxy]-2-(1,3-thiazol-4-ylmethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 139346159) has the molecular formula C27H25N7O3S and a molecular weight of 527.61 g/mol. Its IUPAC name is 1-[4-[8-[(5-methyl-1H-indazol-4-yl)oxy]-2-(1,3-thiazol-4-ylmethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[8-[(5-methyl-1H-indazol-4-yl)oxy]-2-(1,3-thiazol-4-ylmethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 139346159
• Molecular Formula: C27H25N7O3S
• Molecular Weight: 527.61 g/mol
• Exact Mass: 527.17
• IUPAC Name: 1-[4-[8-[(5-methyl-1H-indazol-4-yl)oxy]-2-(1,3-thiazol-4-ylmethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(OCc3cscn3)nc3c(Oc4c(C)ccc5[nH]ncc45)cccc23)CC1
• InChI: InChI=1S/C27H25N7O3S/c1-3-23(35)33-9-11-34(12-10-33)26-19-5-4-6-22(37-25-17(2)7-8-21-20(25)13-29-32-21)24(19)30-27(31-26)36-14-18-15-38-16-28-18/h3-8,13,15-16H,1,9-12,14H2,2H3,(H,29,32)
• InChIKey: CEGKPIPYUNLGBK-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 109.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.61
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[8-[(5-methyl-1H-indazol-4-yl)oxy]-2-(1,3-thiazol-4-ylmethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[8-[(5-methyl-1H-indazol-4-yl)oxy]-2-(1,3-thiazol-4-ylmethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 139346159) is 1-[4-[8-[(5-methyl-1H-indazol-4-yl)oxy]-2-(1,3-thiazol-4-ylmethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[8-[(5-methyl-1H-indazol-4-yl)oxy]-2-(1,3-thiazol-4-ylmethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[8-[(5-methyl-1H-indazol-4-yl)oxy]-2-(1,3-thiazol-4-ylmethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OCc3cscn3)nc3c(Oc4c(C)ccc5[nH]ncc45)cccc23)CC1.

What is the InChIKey of 1-[4-[8-[(5-methyl-1H-indazol-4-yl)oxy]-2-(1,3-thiazol-4-ylmethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is CEGKPIPYUNLGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O3S/c1-3-23(35)33-9-11-34(12-10-33)26-19-5-4-6-22(37-25-17(2)7-8-21-20(25)13-29-32-21)24(19)30-27(31-26)36-14-18-15-38-16-28-18/h3-8,13,15-16H,1,9-12,14H2,2H3,(H,29,32).

What are the key properties of 1-[4-[8-[(5-methyl-1H-indazol-4-yl)oxy]-2-(1,3-thiazol-4-ylmethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[8-[(5-methyl-1H-indazol-4-yl)oxy]-2-(1,3-thiazol-4-ylmethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 527.61 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[8-[(5-methyl-1H-indazol-4-yl)oxy]-2-(1,3-thiazol-4-ylmethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 139346159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).