1-[3-[4-[4-[1-(5-chloro-6-methyl-3-pyridinyl)pyrazol-3-yl]oxy-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one

C30H25ClFN7O4 — CID 157046918

IUPAC1-[3-[4-[4-[1-(5-chloro-6-methyl-3-pyridinyl)pyrazol-3-yl]oxy-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(Oc2cc3c(Nc4ccc(Oc5ccn(-c6cnc(C)c(Cl)c6)n5)cc4F)ncnc3cc2OC)C1
InChIInChI=1S/C30H25ClFN7O4/c1-4-29(40)38-14-20(15-38)42-27-11-21-25(12-26(27)41-3)34-16-35-30(21)36-24-6-5-19(10-23(24)32)43-28-7-8-39(37-28)18-9-22(31)17(2)33-13-18/h4-13,16,20H,1,14-15H2,2-3H3,(H,34,35,36)
InChIKeySYTVFGUCXUPQRT-UHFFFAOYSA-N
MW602.03 g/mol
LogP5.63
Rot. Bonds9

About 1-[3-[4-[4-[1-(5-chloro-6-methyl-3-pyridinyl)pyrazol-3-yl]oxy-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one

1-[3-[4-[4-[1-(5-chloro-6-methyl-3-pyridinyl)pyrazol-3-yl]oxy-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one (PubChem CID 157046918) has the molecular formula C30H25ClFN7O4 and a molecular weight of 602.03 g/mol. Its IUPAC name is 1-[3-[4-[4-[1-(5-chloro-6-methyl-3-pyridinyl)pyrazol-3-yl]oxy-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[4-[4-[1-(5-chloro-6-methyl-3-pyridinyl)pyrazol-3-yl]oxy-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one
PubChem CID157046918
Molecular FormulaC30H25ClFN7O4
Molecular Weight602.03 g/mol
Exact Mass601.16
IUPAC Name1-[3-[4-[4-[1-(5-chloro-6-methyl-3-pyridinyl)pyrazol-3-yl]oxy-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(Oc2cc3c(Nc4ccc(Oc5ccn(-c6cnc(C)c(Cl)c6)n5)cc4F)ncnc3cc2OC)C1
InChIInChI=1S/C30H25ClFN7O4/c1-4-29(40)38-14-20(15-38)42-27-11-21-25(12-26(27)41-3)34-16-35-30(21)36-24-6-5-19(10-23(24)32)43-28-7-8-39(37-28)18-9-22(31)17(2)33-13-18/h4-13,16,20H,1,14-15H2,2-3H3,(H,34,35,36)
InChIKeySYTVFGUCXUPQRT-UHFFFAOYSA-N
XLogP5.63
TPSA116.52 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.03
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[3-[4-[4-[1-(5-chloro-6-methyl-3-pyridinyl)pyrazol-3-yl]oxy-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[4-[1-(5-chloro-6-methyl-3-pyridinyl)pyrazol-3-yl]oxy-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[4-[4-[1-(5-chloro-6-methyl-3-pyridinyl)pyrazol-3-yl]oxy-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one (CID 157046918) is 1-[3-[4-[4-[1-(5-chloro-6-methyl-3-pyridinyl)pyrazol-3-yl]oxy-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[4-[4-[1-(5-chloro-6-methyl-3-pyridinyl)pyrazol-3-yl]oxy-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[4-[4-[1-(5-chloro-6-methyl-3-pyridinyl)pyrazol-3-yl]oxy-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(Oc2cc3c(Nc4ccc(Oc5ccn(-c6cnc(C)c(Cl)c6)n5)cc4F)ncnc3cc2OC)C1.
What is the InChIKey of 1-[3-[4-[4-[1-(5-chloro-6-methyl-3-pyridinyl)pyrazol-3-yl]oxy-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one?
The InChIKey is SYTVFGUCXUPQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClFN7O4/c1-4-29(40)38-14-20(15-38)42-27-11-21-25(12-26(27)41-3)34-16-35-30(21)36-24-6-5-19(10-23(24)32)43-28-7-8-39(37-28)18-9-22(31)17(2)33-13-18/h4-13,16,20H,1,14-15H2,2-3H3,(H,34,35,36).
What are the key properties of 1-[3-[4-[4-[1-(5-chloro-6-methyl-3-pyridinyl)pyrazol-3-yl]oxy-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one?
1-[3-[4-[4-[1-(5-chloro-6-methyl-3-pyridinyl)pyrazol-3-yl]oxy-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one has a molecular weight of 602.03 g/mol, XLogP of 5.63, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[4-[1-(5-chloro-6-methyl-3-pyridinyl)pyrazol-3-yl]oxy-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 157046918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).