(E)-N-[4-(3-chloro-2-fluoroanilino)-5-(3,4-dimethoxyphenyl)quinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide

C30H29ClFN5O3 — CID 175414026

IUPAC(E)-N-[4-(3-chloro-2-fluoroanilino)-5-(3,4-dimethoxyphenyl)quinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide
SMILESCOc1ccc(-c2c(NC(=O)/C=C/C3CCCN3C)ccc3ncnc(Nc4cccc(Cl)c4F)c23)cc1OC
InChIInChI=1S/C30H29ClFN5O3/c1-37-15-5-6-19(37)10-14-26(38)35-22-12-11-21-28(27(22)18-9-13-24(39-2)25(16-18)40-3)30(34-17-33-21)36-23-8-4-7-20(31)29(23)32/h4,7-14,16-17,19H,5-6,15H2,1-3H3,(H,35,38)(H,33,34,36)/b14-10+
InChIKeyYKZXSINNSONGMF-GXDHUFHOSA-N
MW562.05 g/mol
LogP6.44
Rot. Bonds8

About (E)-N-[4-(3-chloro-2-fluoroanilino)-5-(3,4-dimethoxyphenyl)quinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide

(E)-N-[4-(3-chloro-2-fluoroanilino)-5-(3,4-dimethoxyphenyl)quinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide (PubChem CID 175414026) has the molecular formula C30H29ClFN5O3 and a molecular weight of 562.05 g/mol. Its IUPAC name is (E)-N-[4-(3-chloro-2-fluoroanilino)-5-(3,4-dimethoxyphenyl)quinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(3-chloro-2-fluoroanilino)-5-(3,4-dimethoxyphenyl)quinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide
PubChem CID175414026
Molecular FormulaC30H29ClFN5O3
Molecular Weight562.05 g/mol
Exact Mass561.19
IUPAC Name(E)-N-[4-(3-chloro-2-fluoroanilino)-5-(3,4-dimethoxyphenyl)quinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide
SMILESCOc1ccc(-c2c(NC(=O)/C=C/C3CCCN3C)ccc3ncnc(Nc4cccc(Cl)c4F)c23)cc1OC
InChIInChI=1S/C30H29ClFN5O3/c1-37-15-5-6-19(37)10-14-26(38)35-22-12-11-21-28(27(22)18-9-13-24(39-2)25(16-18)40-3)30(34-17-33-21)36-23-8-4-7-20(31)29(23)32/h4,7-14,16-17,19H,5-6,15H2,1-3H3,(H,35,38)(H,33,34,36)/b14-10+
InChIKeyYKZXSINNSONGMF-GXDHUFHOSA-N
XLogP6.44
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.05
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide
CID 78160628
N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide
CID 75304233
(E)-N-[4-(5-chloro-2-methoxy-4-pyridin-2-yloxyanilino)-7-methoxyquinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide
CID 170170016
(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-cyclobutyloxyquinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide
CID 174199009
(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
(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
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
(2R)-N-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methylpyrrolidine-2-carboxamide
CID 87839175
(E)-N-[5-chloro-4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-4-[cyclobutyl(methyl)amino]but-2-enamide
CID 156889683
1-[2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]pyrrolidin-1-yl]ethanone
CID 59371214
(E)-N-[5-chloro-4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 156889676
(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 (E)-N-[4-(3-chloro-2-fluoroanilino)-5-(3,4-dimethoxyphenyl)quinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[4-(3-chloro-2-fluoroanilino)-5-(3,4-dimethoxyphenyl)quinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide (CID 175414026) is (E)-N-[4-(3-chloro-2-fluoroanilino)-5-(3,4-dimethoxyphenyl)quinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(3-chloro-2-fluoroanilino)-5-(3,4-dimethoxyphenyl)quinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-(3-chloro-2-fluoroanilino)-5-(3,4-dimethoxyphenyl)quinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide is COc1ccc(-c2c(NC(=O)/C=C/C3CCCN3C)ccc3ncnc(Nc4cccc(Cl)c4F)c23)cc1OC.
What is the InChIKey of (E)-N-[4-(3-chloro-2-fluoroanilino)-5-(3,4-dimethoxyphenyl)quinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide?
The InChIKey is YKZXSINNSONGMF-GXDHUFHOSA-N. The full InChI is InChI=1S/C30H29ClFN5O3/c1-37-15-5-6-19(37)10-14-26(38)35-22-12-11-21-28(27(22)18-9-13-24(39-2)25(16-18)40-3)30(34-17-33-21)36-23-8-4-7-20(31)29(23)32/h4,7-14,16-17,19H,5-6,15H2,1-3H3,(H,35,38)(H,33,34,36)/b14-10+.
What are the key properties of (E)-N-[4-(3-chloro-2-fluoroanilino)-5-(3,4-dimethoxyphenyl)quinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide?
(E)-N-[4-(3-chloro-2-fluoroanilino)-5-(3,4-dimethoxyphenyl)quinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide has a molecular weight of 562.05 g/mol, XLogP of 6.44, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(3-chloro-2-fluoroanilino)-5-(3,4-dimethoxyphenyl)quinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide is sourced from PubChem (CID 175414026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).