(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(2-propan-2-yloxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide

C25H29ClFN5O3 — CID 118900245

IUPAC(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(2-propan-2-yloxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCC(C)OCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIInChI=1S/C25H29ClFN5O3/c1-16(2)34-10-11-35-23-14-21-18(13-22(23)31-24(33)6-5-9-32(3)4)25(29-15-28-21)30-17-7-8-20(27)19(26)12-17/h5-8,12-16H,9-11H2,1-4H3,(H,31,33)(H,28,29,30)/b6-5+
InChIKeyWCHJBACVJHXLGX-AATRIKPKSA-N
MW501.99 g/mol
LogP5.03
Rot. Bonds11

About (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(2-propan-2-yloxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide

(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(2-propan-2-yloxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 118900245) has the molecular formula C25H29ClFN5O3 and a molecular weight of 501.99 g/mol. Its IUPAC name is (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(2-propan-2-yloxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(2-propan-2-yloxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
PubChem CID118900245
Molecular FormulaC25H29ClFN5O3
Molecular Weight501.99 g/mol
Exact Mass501.19
IUPAC Name(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(2-propan-2-yloxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCC(C)OCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIInChI=1S/C25H29ClFN5O3/c1-16(2)34-10-11-35-23-14-21-18(13-22(23)31-24(33)6-5-9-32(3)4)25(29-15-28-21)30-17-7-8-20(27)19(26)12-17/h5-8,12-16H,9-11H2,1-4H3,(H,31,33)(H,28,29,30)/b6-5+
InChIKeyWCHJBACVJHXLGX-AATRIKPKSA-N
XLogP5.03
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.99
LogP ≤ 55.03
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 (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(2-propan-2-yloxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(2-propan-2-yloxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide (CID 118900245) is (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(2-propan-2-yloxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(2-propan-2-yloxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(2-propan-2-yloxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide is CC(C)OCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C.
What is the InChIKey of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(2-propan-2-yloxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
The InChIKey is WCHJBACVJHXLGX-AATRIKPKSA-N. The full InChI is InChI=1S/C25H29ClFN5O3/c1-16(2)34-10-11-35-23-14-21-18(13-22(23)31-24(33)6-5-9-32(3)4)25(29-15-28-21)30-17-7-8-20(27)19(26)12-17/h5-8,12-16H,9-11H2,1-4H3,(H,31,33)(H,28,29,30)/b6-5+.
What are the key properties of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(2-propan-2-yloxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(2-propan-2-yloxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 501.99 g/mol, XLogP of 5.03, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(2-propan-2-yloxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 118900245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).