(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-(2-methoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide

C29H31ClN6O4 — CID 122191931

IUPAC(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-(2-methoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCOCCOc1cc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIInChI=1S/C29H31ClN6O4/c1-36(2)12-6-8-28(37)35-25-16-22-24(17-27(25)39-14-13-38-3)32-19-33-29(22)34-20-9-10-26(23(30)15-20)40-18-21-7-4-5-11-31-21/h4-11,15-17,19H,12-14,18H2,1-3H3,(H,35,37)(H,32,33,34)/b8-6+
InChIKeyVKSHQYSRUGRAHY-SOFGYWHQSA-N
MW563.06 g/mol
LogP5.08
Rot. Bonds13

About (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-(2-methoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide

(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-(2-methoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 122191931) has the molecular formula C29H31ClN6O4 and a molecular weight of 563.06 g/mol. Its IUPAC name is (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-(2-methoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-(2-methoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
PubChem CID122191931
Molecular FormulaC29H31ClN6O4
Molecular Weight563.06 g/mol
Exact Mass562.21
IUPAC Name(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-(2-methoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCOCCOc1cc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIInChI=1S/C29H31ClN6O4/c1-36(2)12-6-8-28(37)35-25-16-22-24(17-27(25)39-14-13-38-3)32-19-33-29(22)34-20-9-10-26(23(30)15-20)40-18-21-7-4-5-11-31-21/h4-11,15-17,19H,12-14,18H2,1-3H3,(H,35,37)(H,32,33,34)/b8-6+
InChIKeyVKSHQYSRUGRAHY-SOFGYWHQSA-N
XLogP5.08
TPSA110.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.06
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-(pyridin-2-ylmethoxy)anilino]-7-(2-methoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-(2-methoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide (CID 122191931) is (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-(2-methoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-(2-methoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-(2-methoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide is COCCOc1cc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C.
What is the InChIKey of (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-(2-methoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
The InChIKey is VKSHQYSRUGRAHY-SOFGYWHQSA-N. The full InChI is InChI=1S/C29H31ClN6O4/c1-36(2)12-6-8-28(37)35-25-16-22-24(17-27(25)39-14-13-38-3)32-19-33-29(22)34-20-9-10-26(23(30)15-20)40-18-21-7-4-5-11-31-21/h4-11,15-17,19H,12-14,18H2,1-3H3,(H,35,37)(H,32,33,34)/b8-6+.
What are the key properties of (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-(2-methoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-(2-methoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 563.06 g/mol, XLogP of 5.08, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-(2-methoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 122191931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).