7-ethoxy-4-[2-fluoro-4-[[4-(6-methoxy-3-pyridinyl)-1,3-thiazol-2-yl]oxy]anilino]-6-[(1-prop-2-enoylazetidin-3-yl)amino]quinoline-3-carbonitrile

C33H28FN7O4S — CID 157046959

IUPAC7-ethoxy-4-[2-fluoro-4-[[4-(6-methoxy-3-pyridinyl)-1,3-thiazol-2-yl]oxy]anilino]-6-[(1-prop-2-enoylazetidin-3-yl)amino]quinoline-3-carbonitrile
SMILESC=CC(=O)N1CC(Nc2cc3c(Nc4ccc(Oc5nc(-c6ccc(OC)nc6)cs5)cc4F)c(C#N)cnc3cc2OCC)C1
InChIInChI=1S/C33H28FN7O4S/c1-4-31(42)41-16-21(17-41)38-27-11-23-26(12-29(27)44-5-2)36-15-20(13-35)32(23)39-25-8-7-22(10-24(25)34)45-33-40-28(18-46-33)19-6-9-30(43-3)37-14-19/h4,6-12,14-15,18,21,38H,1,5,16-17H2,2-3H3,(H,36,39)
InChIKeyFKVQWRVXUUCUJM-UHFFFAOYSA-N
MW637.70 g/mol
LogP6.52
Rot. Bonds11

About 7-ethoxy-4-[2-fluoro-4-[[4-(6-methoxy-3-pyridinyl)-1,3-thiazol-2-yl]oxy]anilino]-6-[(1-prop-2-enoylazetidin-3-yl)amino]quinoline-3-carbonitrile

7-ethoxy-4-[2-fluoro-4-[[4-(6-methoxy-3-pyridinyl)-1,3-thiazol-2-yl]oxy]anilino]-6-[(1-prop-2-enoylazetidin-3-yl)amino]quinoline-3-carbonitrile (PubChem CID 157046959) has the molecular formula C33H28FN7O4S and a molecular weight of 637.70 g/mol. Its IUPAC name is 7-ethoxy-4-[2-fluoro-4-[[4-(6-methoxy-3-pyridinyl)-1,3-thiazol-2-yl]oxy]anilino]-6-[(1-prop-2-enoylazetidin-3-yl)amino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name7-ethoxy-4-[2-fluoro-4-[[4-(6-methoxy-3-pyridinyl)-1,3-thiazol-2-yl]oxy]anilino]-6-[(1-prop-2-enoylazetidin-3-yl)amino]quinoline-3-carbonitrile
PubChem CID157046959
Molecular FormulaC33H28FN7O4S
Molecular Weight637.70 g/mol
Exact Mass637.19
IUPAC Name7-ethoxy-4-[2-fluoro-4-[[4-(6-methoxy-3-pyridinyl)-1,3-thiazol-2-yl]oxy]anilino]-6-[(1-prop-2-enoylazetidin-3-yl)amino]quinoline-3-carbonitrile
SMILESC=CC(=O)N1CC(Nc2cc3c(Nc4ccc(Oc5nc(-c6ccc(OC)nc6)cs5)cc4F)c(C#N)cnc3cc2OCC)C1
InChIInChI=1S/C33H28FN7O4S/c1-4-31(42)41-16-21(17-41)38-27-11-23-26(12-29(27)44-5-2)36-15-20(13-35)32(23)39-25-8-7-22(10-24(25)34)45-33-40-28(18-46-33)19-6-9-30(43-3)37-14-19/h4,6-12,14-15,18,21,38H,1,5,16-17H2,2-3H3,(H,36,39)
InChIKeyFKVQWRVXUUCUJM-UHFFFAOYSA-N
XLogP6.52
TPSA134.52 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500637.70
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 7-ethoxy-4-[2-fluoro-4-[[4-(6-methoxy-3-pyridinyl)-1,3-thiazol-2-yl]oxy]anilino]-6-[(1-prop-2-enoylazetidin-3-yl)amino]quinoline-3-carbonitrile with MolForge

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

Launch Full Analysis

Related Compounds

1-[4-[[4-[4-[[4-(2-cyclopropylpyrimidin-5-yl)-1,3-thiazol-2-yl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 164870059
1-[4-[[4-[2-fluoro-4-[[4-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 164869985
1-[3-[4-[4-[[4-[2-(dimethylamino)pyrimidin-5-yl]-1,3-thiazol-2-yl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one
CID 157047111
5-[3-[3-fluoro-4-[[7-methoxy-6-[(1-prop-2-enoylpiperidin-4-yl)amino]quinazolin-4-yl]amino]phenoxy]pyrazol-1-yl]-2-methylpyridine-3-carbonitrile
CID 164870237
1-[4-[[7-ethoxy-4-[2-fluoro-4-[1-(6-methyl-3-pyridinyl)pyrazol-3-yl]oxyanilino]quinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 172526426
1-[4-[4-[2-fluoro-4-[[4-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]oxy]anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]prop-2-en-1-one
CID 170746454
1-[4-[[4-[2-fluoro-4-[(2-pyrimidin-5-yl-4-pyridinyl)oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 164870293
4-(3-chloro-2-fluoroanilino)-7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)quinoline-3-carbonitrile
CID 175375882
7-methoxy-4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinoline-3-carbonitrile
CID 169230721
5-[3-[3-fluoro-4-[[7-methoxy-6-(1-prop-2-enoylazetidin-3-yl)oxyquinazolin-4-yl]amino]phenoxy]pyrazol-1-yl]pyrazine-2-carbonitrile
CID 166849939
1-[4-[[4-[2-fluoro-4-[[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-4-pyridinyl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 164869796
1-[4-[[4-[4-[[2-(3,3-dimethylazetidin-1-yl)-4-pyridinyl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 164869861

Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-4-[2-fluoro-4-[[4-(6-methoxy-3-pyridinyl)-1,3-thiazol-2-yl]oxy]anilino]-6-[(1-prop-2-enoylazetidin-3-yl)amino]quinoline-3-carbonitrile?
The IUPAC name of 7-ethoxy-4-[2-fluoro-4-[[4-(6-methoxy-3-pyridinyl)-1,3-thiazol-2-yl]oxy]anilino]-6-[(1-prop-2-enoylazetidin-3-yl)amino]quinoline-3-carbonitrile (CID 157046959) is 7-ethoxy-4-[2-fluoro-4-[[4-(6-methoxy-3-pyridinyl)-1,3-thiazol-2-yl]oxy]anilino]-6-[(1-prop-2-enoylazetidin-3-yl)amino]quinoline-3-carbonitrile.
What is the SMILES notation for 7-ethoxy-4-[2-fluoro-4-[[4-(6-methoxy-3-pyridinyl)-1,3-thiazol-2-yl]oxy]anilino]-6-[(1-prop-2-enoylazetidin-3-yl)amino]quinoline-3-carbonitrile?
The canonical SMILES for 7-ethoxy-4-[2-fluoro-4-[[4-(6-methoxy-3-pyridinyl)-1,3-thiazol-2-yl]oxy]anilino]-6-[(1-prop-2-enoylazetidin-3-yl)amino]quinoline-3-carbonitrile is C=CC(=O)N1CC(Nc2cc3c(Nc4ccc(Oc5nc(-c6ccc(OC)nc6)cs5)cc4F)c(C#N)cnc3cc2OCC)C1.
What is the InChIKey of 7-ethoxy-4-[2-fluoro-4-[[4-(6-methoxy-3-pyridinyl)-1,3-thiazol-2-yl]oxy]anilino]-6-[(1-prop-2-enoylazetidin-3-yl)amino]quinoline-3-carbonitrile?
The InChIKey is FKVQWRVXUUCUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28FN7O4S/c1-4-31(42)41-16-21(17-41)38-27-11-23-26(12-29(27)44-5-2)36-15-20(13-35)32(23)39-25-8-7-22(10-24(25)34)45-33-40-28(18-46-33)19-6-9-30(43-3)37-14-19/h4,6-12,14-15,18,21,38H,1,5,16-17H2,2-3H3,(H,36,39).
What are the key properties of 7-ethoxy-4-[2-fluoro-4-[[4-(6-methoxy-3-pyridinyl)-1,3-thiazol-2-yl]oxy]anilino]-6-[(1-prop-2-enoylazetidin-3-yl)amino]quinoline-3-carbonitrile?
7-ethoxy-4-[2-fluoro-4-[[4-(6-methoxy-3-pyridinyl)-1,3-thiazol-2-yl]oxy]anilino]-6-[(1-prop-2-enoylazetidin-3-yl)amino]quinoline-3-carbonitrile has a molecular weight of 637.70 g/mol, XLogP of 6.52, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-4-[2-fluoro-4-[[4-(6-methoxy-3-pyridinyl)-1,3-thiazol-2-yl]oxy]anilino]-6-[(1-prop-2-enoylazetidin-3-yl)amino]quinoline-3-carbonitrile is sourced from PubChem (CID 157046959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).