(E)-N-[4-[3-chloro-4-[(1-deuterio-2H-pyridin-6-yl)methoxy]anilino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide

About (E)-N-[4-[3-chloro-4-[(1-deuterio-2H-pyridin-6-yl)methoxy]anilino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide

(E)-N-[4-[3-chloro-4-[(1-deuterio-2H-pyridin-6-yl)methoxy]anilino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 87355630) has the molecular formula C28H31ClN6O3 and a molecular weight of 536.05 g/mol. Its IUPAC name is (E)-N-[4-[3-chloro-4-[(1-deuterio-2H-pyridin-6-yl)methoxy]anilino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name	(E)-N-[4-[3-chloro-4-[(1-deuterio-2H-pyridin-6-yl)methoxy]anilino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
PubChem CID	87355630
Molecular Formula	C28H31ClN6O3
Molecular Weight	536.05 g/mol
Exact Mass	535.22
IUPAC Name	(E)-N-[4-[3-chloro-4-[(1-deuterio-2H-pyridin-6-yl)methoxy]anilino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILES	[2H]N1CC=CC=C1COc1ccc(Nc2ncnc3cc(OCC)c(NC(=O)/C=C/CN(C)C)cc23)cc1Cl
InChI	InChI=1S/C28H31ClN6O3/c1-4-37-26-16-23-21(15-24(26)34-27(36)9-7-13-35(2)3)28(32-18-31-23)33-19-10-11-25(22(29)14-19)38-17-20-8-5-6-12-30-20/h5-11,14-16,18,30H,4,12-13,17H2,1-3H3,(H,34,36)(H,31,32,33)/b9-7+/i/hD
InChIKey	BQIPAZIUDBPJLA-KXJCUHADSA-N
XLogP	4.90
TPSA	100.64 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	11
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.05
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[3-chloro-4-[(1-deuterio-2H-pyridin-6-yl)methoxy]anilino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide?

The IUPAC name of (E)-N-[4-[3-chloro-4-[(1-deuterio-2H-pyridin-6-yl)methoxy]anilino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide (CID 87355630) is (E)-N-[4-[3-chloro-4-[(1-deuterio-2H-pyridin-6-yl)methoxy]anilino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide.

What is the SMILES notation for (E)-N-[4-[3-chloro-4-[(1-deuterio-2H-pyridin-6-yl)methoxy]anilino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide?

The canonical SMILES for (E)-N-[4-[3-chloro-4-[(1-deuterio-2H-pyridin-6-yl)methoxy]anilino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide is [2H]N1CC=CC=C1COc1ccc(Nc2ncnc3cc(OCC)c(NC(=O)/C=C/CN(C)C)cc23)cc1Cl.

What is the InChIKey of (E)-N-[4-[3-chloro-4-[(1-deuterio-2H-pyridin-6-yl)methoxy]anilino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide?

The InChIKey is BQIPAZIUDBPJLA-KXJCUHADSA-N. The full InChI is InChI=1S/C28H31ClN6O3/c1-4-37-26-16-23-21(15-24(26)34-27(36)9-7-13-35(2)3)28(32-18-31-23)33-19-10-11-25(22(29)14-19)38-17-20-8-5-6-12-30-20/h5-11,14-16,18,30H,4,12-13,17H2,1-3H3,(H,34,36)(H,31,32,33)/b9-7+/i/hD.

What are the key properties of (E)-N-[4-[3-chloro-4-[(1-deuterio-2H-pyridin-6-yl)methoxy]anilino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide?

(E)-N-[4-[3-chloro-4-[(1-deuterio-2H-pyridin-6-yl)methoxy]anilino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 536.05 g/mol, XLogP of 4.90, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-[3-chloro-4-[(1-deuterio-2H-pyridin-6-yl)methoxy]anilino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 87355630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).