1-[3-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]-2-(morpholin-4-ylmethyl)prop-2-en-1-one

C26H26ClF2N5O4 — CID 59404853

IUPAC1-[3-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]-2-(morpholin-4-ylmethyl)prop-2-en-1-one
SMILESC=C(CN1CCOCC1)C(=O)N1CC(Oc2cc3c(Nc4ccc(F)c(Cl)c4F)ncnc3cc2OC)C1
InChIInChI=1S/C26H26ClF2N5O4/c1-15(11-33-5-7-37-8-6-33)26(35)34-12-16(13-34)38-22-9-17-20(10-21(22)36-2)30-14-31-25(17)32-19-4-3-18(28)23(27)24(19)29/h3-4,9-10,14,16H,1,5-8,11-13H2,2H3,(H,30,31,32)
InChIKeyBRXFVLUCRCNQBA-UHFFFAOYSA-N
MW545.97 g/mol
LogP3.79
Rot. Bonds8

About 1-[3-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]-2-(morpholin-4-ylmethyl)prop-2-en-1-one

1-[3-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]-2-(morpholin-4-ylmethyl)prop-2-en-1-one (PubChem CID 59404853) has the molecular formula C26H26ClF2N5O4 and a molecular weight of 545.97 g/mol. Its IUPAC name is 1-[3-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]-2-(morpholin-4-ylmethyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]-2-(morpholin-4-ylmethyl)prop-2-en-1-one
PubChem CID59404853
Molecular FormulaC26H26ClF2N5O4
Molecular Weight545.97 g/mol
Exact Mass545.16
IUPAC Name1-[3-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]-2-(morpholin-4-ylmethyl)prop-2-en-1-one
SMILESC=C(CN1CCOCC1)C(=O)N1CC(Oc2cc3c(Nc4ccc(F)c(Cl)c4F)ncnc3cc2OC)C1
InChIInChI=1S/C26H26ClF2N5O4/c1-15(11-33-5-7-37-8-6-33)26(35)34-12-16(13-34)38-22-9-17-20(10-21(22)36-2)30-14-31-25(17)32-19-4-3-18(28)23(27)24(19)29/h3-4,9-10,14,16H,1,5-8,11-13H2,2H3,(H,30,31,32)
InChIKeyBRXFVLUCRCNQBA-UHFFFAOYSA-N
XLogP3.79
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.97
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]-2-(morpholin-4-ylmethyl)prop-2-en-1-one?
The IUPAC name of 1-[3-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]-2-(morpholin-4-ylmethyl)prop-2-en-1-one (CID 59404853) is 1-[3-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]-2-(morpholin-4-ylmethyl)prop-2-en-1-one.
What is the SMILES notation for 1-[3-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]-2-(morpholin-4-ylmethyl)prop-2-en-1-one?
The canonical SMILES for 1-[3-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]-2-(morpholin-4-ylmethyl)prop-2-en-1-one is C=C(CN1CCOCC1)C(=O)N1CC(Oc2cc3c(Nc4ccc(F)c(Cl)c4F)ncnc3cc2OC)C1.
What is the InChIKey of 1-[3-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]-2-(morpholin-4-ylmethyl)prop-2-en-1-one?
The InChIKey is BRXFVLUCRCNQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF2N5O4/c1-15(11-33-5-7-37-8-6-33)26(35)34-12-16(13-34)38-22-9-17-20(10-21(22)36-2)30-14-31-25(17)32-19-4-3-18(28)23(27)24(19)29/h3-4,9-10,14,16H,1,5-8,11-13H2,2H3,(H,30,31,32).
What are the key properties of 1-[3-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]-2-(morpholin-4-ylmethyl)prop-2-en-1-one?
1-[3-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]-2-(morpholin-4-ylmethyl)prop-2-en-1-one has a molecular weight of 545.97 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]-2-(morpholin-4-ylmethyl)prop-2-en-1-one is sourced from PubChem (CID 59404853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).