(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide

C30H31ClN6O3 — CID 165124528

IUPAC(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
SMILESCOc1c(NC(=O)/C=C/CN2CCCCC2)ccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12
InChIInChI=1S/C30H31ClN6O3/c1-39-29-25(36-27(38)9-7-17-37-15-5-2-6-16-37)12-11-24-28(29)30(34-20-33-24)35-21-10-13-26(23(31)18-21)40-19-22-8-3-4-14-32-22/h3-4,7-14,18,20H,2,5-6,15-17,19H2,1H3,(H,36,38)(H,33,34,35)/b9-7+
InChIKeyNNOKZYXIFIFASR-VQHVLOKHSA-N
MW559.07 g/mol
LogP5.99
Rot. Bonds10

About (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide

(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide (PubChem CID 165124528) has the molecular formula C30H31ClN6O3 and a molecular weight of 559.07 g/mol. Its IUPAC name is (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
PubChem CID165124528
Molecular FormulaC30H31ClN6O3
Molecular Weight559.07 g/mol
Exact Mass558.21
IUPAC Name(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
SMILESCOc1c(NC(=O)/C=C/CN2CCCCC2)ccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12
InChIInChI=1S/C30H31ClN6O3/c1-39-29-25(36-27(38)9-7-17-37-15-5-2-6-16-37)12-11-24-28(29)30(34-20-33-24)35-21-10-13-26(23(31)18-21)40-19-22-8-3-4-14-32-22/h3-4,7-14,18,20H,2,5-6,15-17,19H2,1H3,(H,36,38)(H,33,34,35)/b9-7+
InChIKeyNNOKZYXIFIFASR-VQHVLOKHSA-N
XLogP5.99
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.07
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-(trideuteriomethoxy)quinazolin-6-yl]-3-[(2R)-1-ethylpyrrolidin-2-yl]prop-2-enamide
CID 165124520
(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-cyclobutyloxyquinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide
CID 174199009
N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-(2-methylpropoxy)quinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide
CID 175798722
(E)-N-[5-chloro-4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-[cyclopropyl(methyl)amino]but-2-enamide
CID 156889655
(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-(2,2-difluoroethoxy)quinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide
CID 167227007
4-(azepan-1-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide
CID 66584216
(Z)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
CID 122235868
(E)-4-(azepan-1-yl)-1-[3-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
CID 59586969
2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-1-pyrrolidin-1-ylpropan-1-one
CID 69491523
(E)-N-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
CID 11691761
N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-3-carboxamide
CID 67336493
(E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5-methoxyquinazolin-6-yl]-3-[1-(2-methoxyethyl)pyrrolidin-2-yl]prop-2-enamide
CID 167226641

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide?
The IUPAC name of (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide (CID 165124528) is (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide.
What is the SMILES notation for (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide?
The canonical SMILES for (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide is COc1c(NC(=O)/C=C/CN2CCCCC2)ccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12.
What is the InChIKey of (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide?
The InChIKey is NNOKZYXIFIFASR-VQHVLOKHSA-N. The full InChI is InChI=1S/C30H31ClN6O3/c1-39-29-25(36-27(38)9-7-17-37-15-5-2-6-16-37)12-11-24-28(29)30(34-20-33-24)35-21-10-13-26(23(31)18-21)40-19-22-8-3-4-14-32-22/h3-4,7-14,18,20H,2,5-6,15-17,19H2,1H3,(H,36,38)(H,33,34,35)/b9-7+.
What are the key properties of (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide?
(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide has a molecular weight of 559.07 g/mol, XLogP of 5.99, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide is sourced from PubChem (CID 165124528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).