1-[4-[[6-(2-chloro-3,5-dimethoxy-6-methylphenyl)quinazolin-2-yl]amino]-2-(fluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one

C25H26ClFN4O3 — CID 142295711

IUPAC1-[4-[[6-(2-chloro-3,5-dimethoxy-6-methylphenyl)quinazolin-2-yl]amino]-2-(fluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(Nc2ncc3cc(-c4c(C)c(OC)cc(OC)c4Cl)ccc3n2)CC1CF
InChIInChI=1S/C25H26ClFN4O3/c1-5-22(32)31-13-17(9-18(31)11-27)29-25-28-12-16-8-15(6-7-19(16)30-25)23-14(2)20(33-3)10-21(34-4)24(23)26/h5-8,10,12,17-18H,1,9,11,13H2,2-4H3,(H,28,29,30)
InChIKeyJZJAKRJQTQTKEX-UHFFFAOYSA-N
MW484.96 g/mol
LogP4.81
Rot. Bonds7

About 1-[4-[[6-(2-chloro-3,5-dimethoxy-6-methylphenyl)quinazolin-2-yl]amino]-2-(fluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one

1-[4-[[6-(2-chloro-3,5-dimethoxy-6-methylphenyl)quinazolin-2-yl]amino]-2-(fluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 142295711) has the molecular formula C25H26ClFN4O3 and a molecular weight of 484.96 g/mol. Its IUPAC name is 1-[4-[[6-(2-chloro-3,5-dimethoxy-6-methylphenyl)quinazolin-2-yl]amino]-2-(fluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[[6-(2-chloro-3,5-dimethoxy-6-methylphenyl)quinazolin-2-yl]amino]-2-(fluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID142295711
Molecular FormulaC25H26ClFN4O3
Molecular Weight484.96 g/mol
Exact Mass484.17
IUPAC Name1-[4-[[6-(2-chloro-3,5-dimethoxy-6-methylphenyl)quinazolin-2-yl]amino]-2-(fluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(Nc2ncc3cc(-c4c(C)c(OC)cc(OC)c4Cl)ccc3n2)CC1CF
InChIInChI=1S/C25H26ClFN4O3/c1-5-22(32)31-13-17(9-18(31)11-27)29-25-28-12-16-8-15(6-7-19(16)30-25)23-14(2)20(33-3)10-21(34-4)24(23)26/h5-8,10,12,17-18H,1,9,11,13H2,2-4H3,(H,28,29,30)
InChIKeyJZJAKRJQTQTKEX-UHFFFAOYSA-N
XLogP4.81
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.96
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[4-[[6-(2-chloro-3,5-dimethoxy-6-methylphenyl)quinazolin-2-yl]amino]-2-(fluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one 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

1-[(2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 134321696
N-[[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-1-prop-2-enoylpyrrolidin-2-yl]methyl]methanesulfonamide
CID 134321727
(2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-(methoxymethyl)pyrrolidine-1-carboxylic acid
CID 138731772
1-[(2R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-ethylpyrrolidin-1-yl]propan-1-one
CID 146532669
6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(3S,5S)-5-(methylaminomethyl)-1-prop-2-enimidoylpyrrolidin-3-yl]quinazolin-2-amine
CID 134321637
tert-butyl (2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-(methanesulfonamidomethyl)pyrrolidine-1-carboxylate
CID 134321684
N-[[(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]methyl]methanesulfonamide
CID 160865506
(2S,4S)-2-(azetidine-1-carbonyl)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidine-1-carboxylic acid
CID 138731777
2-[(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]acetonitrile
CID 158079276
1-[4-[[6-(2-chloro-3,5-dimethoxy-6-methylphenyl)quinazolin-2-yl]-[3-(dimethylamino)propyl]amino]piperidin-1-yl]prop-2-en-1-one
CID 142295626
1-[(3R,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-4-ethylpyrrolidin-1-yl]prop-2-en-1-one
CID 157301251
N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-hydroxycyclopentyl]prop-2-enamide
CID 123460950

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-(2-chloro-3,5-dimethoxy-6-methylphenyl)quinazolin-2-yl]amino]-2-(fluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[[6-(2-chloro-3,5-dimethoxy-6-methylphenyl)quinazolin-2-yl]amino]-2-(fluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 142295711) is 1-[4-[[6-(2-chloro-3,5-dimethoxy-6-methylphenyl)quinazolin-2-yl]amino]-2-(fluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[[6-(2-chloro-3,5-dimethoxy-6-methylphenyl)quinazolin-2-yl]amino]-2-(fluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[[6-(2-chloro-3,5-dimethoxy-6-methylphenyl)quinazolin-2-yl]amino]-2-(fluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(Nc2ncc3cc(-c4c(C)c(OC)cc(OC)c4Cl)ccc3n2)CC1CF.
What is the InChIKey of 1-[4-[[6-(2-chloro-3,5-dimethoxy-6-methylphenyl)quinazolin-2-yl]amino]-2-(fluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is JZJAKRJQTQTKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN4O3/c1-5-22(32)31-13-17(9-18(31)11-27)29-25-28-12-16-8-15(6-7-19(16)30-25)23-14(2)20(33-3)10-21(34-4)24(23)26/h5-8,10,12,17-18H,1,9,11,13H2,2-4H3,(H,28,29,30).
What are the key properties of 1-[4-[[6-(2-chloro-3,5-dimethoxy-6-methylphenyl)quinazolin-2-yl]amino]-2-(fluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one?
1-[4-[[6-(2-chloro-3,5-dimethoxy-6-methylphenyl)quinazolin-2-yl]amino]-2-(fluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 484.96 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[6-(2-chloro-3,5-dimethoxy-6-methylphenyl)quinazolin-2-yl]amino]-2-(fluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 142295711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).