N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoylazetidine-2-carboxamide

C28H25ClN6O4 — CID 67334118

IUPACN-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoylazetidine-2-carboxamide
SMILESC=CC(=O)N1CCC1C(=O)Nc1cc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)ncnc2cc1OC
InChIInChI=1S/C28H25ClN6O4/c1-3-26(36)35-11-9-23(35)28(37)34-22-13-19-21(14-25(22)38-2)31-16-32-27(19)33-17-7-8-24(20(29)12-17)39-15-18-6-4-5-10-30-18/h3-8,10,12-14,16,23H,1,9,11,15H2,2H3,(H,34,37)(H,31,32,33)
InChIKeyJYLIAPAVNJEPBH-UHFFFAOYSA-N
MW545.00 g/mol
LogP4.73
Rot. Bonds9

About N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoylazetidine-2-carboxamide

N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoylazetidine-2-carboxamide (PubChem CID 67334118) has the molecular formula C28H25ClN6O4 and a molecular weight of 545.00 g/mol. Its IUPAC name is N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoylazetidine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoylazetidine-2-carboxamide
PubChem CID67334118
Molecular FormulaC28H25ClN6O4
Molecular Weight545.00 g/mol
Exact Mass544.16
IUPAC NameN-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoylazetidine-2-carboxamide
SMILESC=CC(=O)N1CCC1C(=O)Nc1cc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)ncnc2cc1OC
InChIInChI=1S/C28H25ClN6O4/c1-3-26(36)35-11-9-23(35)28(37)34-22-13-19-21(14-25(22)38-2)31-16-32-27(19)33-17-7-8-24(20(29)12-17)39-15-18-6-4-5-10-30-18/h3-8,10,12-14,16,23H,1,9,11,15H2,2H3,(H,34,37)(H,31,32,33)
InChIKeyJYLIAPAVNJEPBH-UHFFFAOYSA-N
XLogP4.73
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.00
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoyl-2,5-dihydropyrrole-2-carboxamide
CID 67334051
N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-3-carboxamide
CID 67336493
N-[4-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 77269586
(2S)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 44542371
(2S)-N-[7-ethoxy-4-[3-methyl-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 67332906
(2S,4R)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-methoxy-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 67332457
N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-2-(prop-2-enoylamino)butanamide
CID 77269371
N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride
CID 140610829
1-[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-2-hydroxyethanone
CID 11692459
N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-3-carboxamide
CID 67334878
(2S)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-methylpyrrolidine-2-carboxamide
CID 11496823
(2S)-N-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 24883288

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoylazetidine-2-carboxamide?
The IUPAC name of N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoylazetidine-2-carboxamide (CID 67334118) is N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoylazetidine-2-carboxamide.
What is the SMILES notation for N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoylazetidine-2-carboxamide?
The canonical SMILES for N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoylazetidine-2-carboxamide is C=CC(=O)N1CCC1C(=O)Nc1cc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)ncnc2cc1OC.
What is the InChIKey of N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoylazetidine-2-carboxamide?
The InChIKey is JYLIAPAVNJEPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN6O4/c1-3-26(36)35-11-9-23(35)28(37)34-22-13-19-21(14-25(22)38-2)31-16-32-27(19)33-17-7-8-24(20(29)12-17)39-15-18-6-4-5-10-30-18/h3-8,10,12-14,16,23H,1,9,11,15H2,2H3,(H,34,37)(H,31,32,33).
What are the key properties of N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoylazetidine-2-carboxamide?
N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoylazetidine-2-carboxamide has a molecular weight of 545.00 g/mol, XLogP of 4.73, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoylazetidine-2-carboxamide is sourced from PubChem (CID 67334118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).