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

C30H31ClN6O4 — CID 66556780

IUPAC(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIInChI=1S/C30H31ClN6O4/c1-37(2)12-5-7-29(38)36-26-15-23-25(16-28(26)41-22-10-13-39-18-22)33-19-34-30(23)35-20-8-9-27(24(31)14-20)40-17-21-6-3-4-11-32-21/h3-9,11,14-16,19,22H,10,12-13,17-18H2,1-2H3,(H,36,38)(H,33,34,35)/b7-5+/t22-/m0/s1
InChIKeyYXTYFTYDCQXMNE-HVPBSWBLSA-N
MW575.07 g/mol
LogP5.22
Rot. Bonds11

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

(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 66556780) has the molecular formula C30H31ClN6O4 and a molecular weight of 575.07 g/mol. Its IUPAC name is (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
PubChem CID66556780
Molecular FormulaC30H31ClN6O4
Molecular Weight575.07 g/mol
Exact Mass574.21
IUPAC Name(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIInChI=1S/C30H31ClN6O4/c1-37(2)12-5-7-29(38)36-26-15-23-25(16-28(26)41-22-10-13-39-18-22)33-19-34-30(23)35-20-8-9-27(24(31)14-20)40-17-21-6-3-4-11-32-21/h3-9,11,14-16,19,22H,10,12-13,17-18H2,1-2H3,(H,36,38)(H,33,34,35)/b7-5+/t22-/m0/s1
InChIKeyYXTYFTYDCQXMNE-HVPBSWBLSA-N
XLogP5.22
TPSA110.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.07
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide (CID 66556780) is (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1.
What is the InChIKey of (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
The InChIKey is YXTYFTYDCQXMNE-HVPBSWBLSA-N. The full InChI is InChI=1S/C30H31ClN6O4/c1-37(2)12-5-7-29(38)36-26-15-23-25(16-28(26)41-22-10-13-39-18-22)33-19-34-30(23)35-20-8-9-27(24(31)14-20)40-17-21-6-3-4-11-32-21/h3-9,11,14-16,19,22H,10,12-13,17-18H2,1-2H3,(H,36,38)(H,33,34,35)/b7-5+/t22-/m0/s1.
What are the key properties of (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 575.07 g/mol, XLogP of 5.22, 11 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-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 66556780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).