2-[4-(3,4-dichloro-2-fluoroanilino)-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinazolin-7-yl]oxy-N-methylacetamide

C25H24Cl2FN5O4 — CID 147576127

IUPAC2-[4-(3,4-dichloro-2-fluoroanilino)-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinazolin-7-yl]oxy-N-methylacetamide
SMILESC=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OCC(=O)NC)CC1
InChIInChI=1S/C25H24Cl2FN5O4/c1-3-22(35)33-8-6-14(7-9-33)37-20-10-15-18(11-19(20)36-12-21(34)29-2)30-13-31-25(15)32-17-5-4-16(26)23(27)24(17)28/h3-5,10-11,13-14H,1,6-9,12H2,2H3,(H,29,34)(H,30,31,32)
InChIKeyFVMWWOLAXSPQNM-UHFFFAOYSA-N
MW548.40 g/mol
LogP4.50
Rot. Bonds8

About 2-[4-(3,4-dichloro-2-fluoroanilino)-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinazolin-7-yl]oxy-N-methylacetamide

2-[4-(3,4-dichloro-2-fluoroanilino)-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinazolin-7-yl]oxy-N-methylacetamide (PubChem CID 147576127) has the molecular formula C25H24Cl2FN5O4 and a molecular weight of 548.40 g/mol. Its IUPAC name is 2-[4-(3,4-dichloro-2-fluoroanilino)-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinazolin-7-yl]oxy-N-methylacetamide.

Molecular Properties

Compound Name2-[4-(3,4-dichloro-2-fluoroanilino)-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinazolin-7-yl]oxy-N-methylacetamide
PubChem CID147576127
Molecular FormulaC25H24Cl2FN5O4
Molecular Weight548.40 g/mol
Exact Mass547.12
IUPAC Name2-[4-(3,4-dichloro-2-fluoroanilino)-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinazolin-7-yl]oxy-N-methylacetamide
SMILESC=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OCC(=O)NC)CC1
InChIInChI=1S/C25H24Cl2FN5O4/c1-3-22(35)33-8-6-14(7-9-33)37-20-10-15-18(11-19(20)36-12-21(34)29-2)30-13-31-25(15)32-17-5-4-16(26)23(27)24(17)28/h3-5,10-11,13-14H,1,6-9,12H2,2H3,(H,29,34)(H,30,31,32)
InChIKeyFVMWWOLAXSPQNM-UHFFFAOYSA-N
XLogP4.50
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.40
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 2-[4-(3,4-dichloro-2-fluoroanilino)-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinazolin-7-yl]oxy-N-methylacetamide?
The IUPAC name of 2-[4-(3,4-dichloro-2-fluoroanilino)-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinazolin-7-yl]oxy-N-methylacetamide (CID 147576127) is 2-[4-(3,4-dichloro-2-fluoroanilino)-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinazolin-7-yl]oxy-N-methylacetamide.
What is the SMILES notation for 2-[4-(3,4-dichloro-2-fluoroanilino)-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinazolin-7-yl]oxy-N-methylacetamide?
The canonical SMILES for 2-[4-(3,4-dichloro-2-fluoroanilino)-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinazolin-7-yl]oxy-N-methylacetamide is C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OCC(=O)NC)CC1.
What is the InChIKey of 2-[4-(3,4-dichloro-2-fluoroanilino)-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinazolin-7-yl]oxy-N-methylacetamide?
The InChIKey is FVMWWOLAXSPQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2FN5O4/c1-3-22(35)33-8-6-14(7-9-33)37-20-10-15-18(11-19(20)36-12-21(34)29-2)30-13-31-25(15)32-17-5-4-16(26)23(27)24(17)28/h3-5,10-11,13-14H,1,6-9,12H2,2H3,(H,29,34)(H,30,31,32).
What are the key properties of 2-[4-(3,4-dichloro-2-fluoroanilino)-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinazolin-7-yl]oxy-N-methylacetamide?
2-[4-(3,4-dichloro-2-fluoroanilino)-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinazolin-7-yl]oxy-N-methylacetamide has a molecular weight of 548.40 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dichloro-2-fluoroanilino)-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinazolin-7-yl]oxy-N-methylacetamide is sourced from PubChem (CID 147576127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).