1-[3-[4-[2-fluoro-4-[[4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]oxy]anilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one

C30H22F4N6O4S — CID 157046903

IUPAC1-[3-[4-[2-fluoro-4-[[4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]oxy]anilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(Oc2cc3c(Nc4ccc(Oc5nc(-c6ccc(C(F)(F)F)nc6)cs5)cc4F)ncnc3cc2OC)C1
InChIInChI=1S/C30H22F4N6O4S/c1-3-27(41)40-12-18(13-40)43-25-9-19-22(10-24(25)42-2)36-15-37-28(19)38-21-6-5-17(8-20(21)31)44-29-39-23(14-45-29)16-4-7-26(35-11-16)30(32,33)34/h3-11,14-15,18H,1,12-13H2,2H3,(H,36,37,38)
InChIKeyKZNHPVPTMUYJPT-UHFFFAOYSA-N
MW638.60 g/mol
LogP6.63
Rot. Bonds9

About 1-[3-[4-[2-fluoro-4-[[4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]oxy]anilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one

1-[3-[4-[2-fluoro-4-[[4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]oxy]anilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one (PubChem CID 157046903) has the molecular formula C30H22F4N6O4S and a molecular weight of 638.60 g/mol. Its IUPAC name is 1-[3-[4-[2-fluoro-4-[[4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]oxy]anilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[4-[2-fluoro-4-[[4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]oxy]anilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one
PubChem CID157046903
Molecular FormulaC30H22F4N6O4S
Molecular Weight638.60 g/mol
Exact Mass638.14
IUPAC Name1-[3-[4-[2-fluoro-4-[[4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]oxy]anilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(Oc2cc3c(Nc4ccc(Oc5nc(-c6ccc(C(F)(F)F)nc6)cs5)cc4F)ncnc3cc2OC)C1
InChIInChI=1S/C30H22F4N6O4S/c1-3-27(41)40-12-18(13-40)43-25-9-19-22(10-24(25)42-2)36-15-37-28(19)38-21-6-5-17(8-20(21)31)44-29-39-23(14-45-29)16-4-7-26(35-11-16)30(32,33)34/h3-11,14-15,18H,1,12-13H2,2H3,(H,36,37,38)
InChIKeyKZNHPVPTMUYJPT-UHFFFAOYSA-N
XLogP6.63
TPSA111.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.60
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[2-fluoro-4-[[4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]oxy]anilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[4-[2-fluoro-4-[[4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]oxy]anilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one (CID 157046903) is 1-[3-[4-[2-fluoro-4-[[4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]oxy]anilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[4-[2-fluoro-4-[[4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]oxy]anilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[4-[2-fluoro-4-[[4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]oxy]anilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(Oc2cc3c(Nc4ccc(Oc5nc(-c6ccc(C(F)(F)F)nc6)cs5)cc4F)ncnc3cc2OC)C1.
What is the InChIKey of 1-[3-[4-[2-fluoro-4-[[4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]oxy]anilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one?
The InChIKey is KZNHPVPTMUYJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F4N6O4S/c1-3-27(41)40-12-18(13-40)43-25-9-19-22(10-24(25)42-2)36-15-37-28(19)38-21-6-5-17(8-20(21)31)44-29-39-23(14-45-29)16-4-7-26(35-11-16)30(32,33)34/h3-11,14-15,18H,1,12-13H2,2H3,(H,36,37,38).
What are the key properties of 1-[3-[4-[2-fluoro-4-[[4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]oxy]anilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one?
1-[3-[4-[2-fluoro-4-[[4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]oxy]anilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one has a molecular weight of 638.60 g/mol, XLogP of 6.63, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[2-fluoro-4-[[4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]oxy]anilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 157046903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).