(E)-N-[3-cyano-7-ethoxy-4-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]quinolin-6-yl]-4-(dimethylamino)but-2-enamide

C30H29FN6O3 — CID 155564719

IUPAC(E)-N-[3-cyano-7-ethoxy-4-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]quinolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(F)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIInChI=1S/C30H29FN6O3/c1-4-39-28-16-25-23(15-26(28)36-29(38)9-7-13-37(2)3)30(20(17-32)18-34-25)35-21-10-11-27(24(31)14-21)40-19-22-8-5-6-12-33-22/h5-12,14-16,18H,4,13,19H2,1-3H3,(H,34,35)(H,36,38)/b9-7+
InChIKeyAHSHLCHRUOLDSB-VQHVLOKHSA-N
MW540.60 g/mol
LogP5.42
Rot. Bonds11

About (E)-N-[3-cyano-7-ethoxy-4-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]quinolin-6-yl]-4-(dimethylamino)but-2-enamide

(E)-N-[3-cyano-7-ethoxy-4-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]quinolin-6-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 155564719) has the molecular formula C30H29FN6O3 and a molecular weight of 540.60 g/mol. Its IUPAC name is (E)-N-[3-cyano-7-ethoxy-4-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]quinolin-6-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-cyano-7-ethoxy-4-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]quinolin-6-yl]-4-(dimethylamino)but-2-enamide
PubChem CID155564719
Molecular FormulaC30H29FN6O3
Molecular Weight540.60 g/mol
Exact Mass540.23
IUPAC Name(E)-N-[3-cyano-7-ethoxy-4-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]quinolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(F)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIInChI=1S/C30H29FN6O3/c1-4-39-28-16-25-23(15-26(28)36-29(38)9-7-13-37(2)3)30(20(17-32)18-34-25)35-21-10-11-27(24(31)14-21)40-19-22-8-5-6-12-33-22/h5-12,14-16,18H,4,13,19H2,1-3H3,(H,34,35)(H,36,38)/b9-7+
InChIKeyAHSHLCHRUOLDSB-VQHVLOKHSA-N
XLogP5.42
TPSA112.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.60
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 (E)-N-[3-cyano-7-ethoxy-4-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]quinolin-6-yl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[3-cyano-7-ethoxy-4-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]quinolin-6-yl]-4-(dimethylamino)but-2-enamide (CID 155564719) is (E)-N-[3-cyano-7-ethoxy-4-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]quinolin-6-yl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[3-cyano-7-ethoxy-4-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]quinolin-6-yl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[3-cyano-7-ethoxy-4-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]quinolin-6-yl]-4-(dimethylamino)but-2-enamide is CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(F)c3)c2cc1NC(=O)/C=C/CN(C)C.
What is the InChIKey of (E)-N-[3-cyano-7-ethoxy-4-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]quinolin-6-yl]-4-(dimethylamino)but-2-enamide?
The InChIKey is AHSHLCHRUOLDSB-VQHVLOKHSA-N. The full InChI is InChI=1S/C30H29FN6O3/c1-4-39-28-16-25-23(15-26(28)36-29(38)9-7-13-37(2)3)30(20(17-32)18-34-25)35-21-10-11-27(24(31)14-21)40-19-22-8-5-6-12-33-22/h5-12,14-16,18H,4,13,19H2,1-3H3,(H,34,35)(H,36,38)/b9-7+.
What are the key properties of (E)-N-[3-cyano-7-ethoxy-4-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]quinolin-6-yl]-4-(dimethylamino)but-2-enamide?
(E)-N-[3-cyano-7-ethoxy-4-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]quinolin-6-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 540.60 g/mol, XLogP of 5.42, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-cyano-7-ethoxy-4-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]quinolin-6-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 155564719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).