N-[4-(3-cyano-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]prop-2-enamide

C21H18FN5O3 — CID 66555946

IUPACN-[4-(3-cyano-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(Nc3ccc(F)c(C#N)c3)ncnc2cc1OCCOC
InChIInChI=1S/C21H18FN5O3/c1-3-20(28)27-18-9-15-17(10-19(18)30-7-6-29-2)24-12-25-21(15)26-14-4-5-16(22)13(8-14)11-23/h3-5,8-10,12H,1,6-7H2,2H3,(H,27,28)(H,24,25,26)
InChIKeyOGXSIMNGOTWJLC-UHFFFAOYSA-N
MW407.41 g/mol
LogP3.53
Rot. Bonds8

About N-[4-(3-cyano-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]prop-2-enamide

N-[4-(3-cyano-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]prop-2-enamide (PubChem CID 66555946) has the molecular formula C21H18FN5O3 and a molecular weight of 407.41 g/mol. Its IUPAC name is N-[4-(3-cyano-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(3-cyano-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]prop-2-enamide
PubChem CID66555946
Molecular FormulaC21H18FN5O3
Molecular Weight407.41 g/mol
Exact Mass407.14
IUPAC NameN-[4-(3-cyano-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(Nc3ccc(F)c(C#N)c3)ncnc2cc1OCCOC
InChIInChI=1S/C21H18FN5O3/c1-3-20(28)27-18-9-15-17(10-19(18)30-7-6-29-2)24-12-25-21(15)26-14-4-5-16(22)13(8-14)11-23/h3-5,8-10,12H,1,6-7H2,2H3,(H,27,28)(H,24,25,26)
InChIKeyOGXSIMNGOTWJLC-UHFFFAOYSA-N
XLogP3.53
TPSA109.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-cyano-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]prop-2-enamide?
The IUPAC name of N-[4-(3-cyano-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]prop-2-enamide (CID 66555946) is N-[4-(3-cyano-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]prop-2-enamide.
What is the SMILES notation for N-[4-(3-cyano-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]prop-2-enamide?
The canonical SMILES for N-[4-(3-cyano-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]prop-2-enamide is C=CC(=O)Nc1cc2c(Nc3ccc(F)c(C#N)c3)ncnc2cc1OCCOC.
What is the InChIKey of N-[4-(3-cyano-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]prop-2-enamide?
The InChIKey is OGXSIMNGOTWJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O3/c1-3-20(28)27-18-9-15-17(10-19(18)30-7-6-29-2)24-12-25-21(15)26-14-4-5-16(22)13(8-14)11-23/h3-5,8-10,12H,1,6-7H2,2H3,(H,27,28)(H,24,25,26).
What are the key properties of N-[4-(3-cyano-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]prop-2-enamide?
N-[4-(3-cyano-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]prop-2-enamide has a molecular weight of 407.41 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-cyano-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 66555946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).