1-[(2R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-ethylpyrrolidin-1-yl]propan-1-one

C25H28Cl2N4O3 — CID 146532669

IUPAC1-[(2R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-ethylpyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1C[C@@H](Nc2ncc3cc(-c4c(Cl)c(OC)cc(OC)c4Cl)ccc3n2)C[C@H]1CC
InChIInChI=1S/C25H28Cl2N4O3/c1-5-17-10-16(13-31(17)21(32)6-2)29-25-28-12-15-9-14(7-8-18(15)30-25)22-23(26)19(33-3)11-20(34-4)24(22)27/h7-9,11-12,16-17H,5-6,10,13H2,1-4H3,(H,28,29,30)/t16-,17+/m0/s1
InChIKeyBQPBJEMNHGDBPX-DLBZAZTESA-N
MW503.43 g/mol
LogP5.82
Rot. Bonds7

About 1-[(2R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-ethylpyrrolidin-1-yl]propan-1-one

1-[(2R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-ethylpyrrolidin-1-yl]propan-1-one (PubChem CID 146532669) has the molecular formula C25H28Cl2N4O3 and a molecular weight of 503.43 g/mol. Its IUPAC name is 1-[(2R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-ethylpyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(2R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-ethylpyrrolidin-1-yl]propan-1-one
PubChem CID146532669
Molecular FormulaC25H28Cl2N4O3
Molecular Weight503.43 g/mol
Exact Mass502.15
IUPAC Name1-[(2R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-ethylpyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1C[C@@H](Nc2ncc3cc(-c4c(Cl)c(OC)cc(OC)c4Cl)ccc3n2)C[C@H]1CC
InChIInChI=1S/C25H28Cl2N4O3/c1-5-17-10-16(13-31(17)21(32)6-2)29-25-28-12-15-9-14(7-8-18(15)30-25)22-23(26)19(33-3)11-20(34-4)24(22)27/h7-9,11-12,16-17H,5-6,10,13H2,1-4H3,(H,28,29,30)/t16-,17+/m0/s1
InChIKeyBQPBJEMNHGDBPX-DLBZAZTESA-N
XLogP5.82
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.43
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-(methoxymethyl)pyrrolidine-1-carboxylic acid
CID 138731772
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
tert-butyl (2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-(methanesulfonamidomethyl)pyrrolidine-1-carboxylate
CID 134321684
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
(2S,4S)-2-(azetidine-1-carbonyl)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidine-1-carboxylic acid
CID 138731777
6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(3S,5S)-5-(methylaminomethyl)-1-prop-2-enimidoylpyrrolidin-3-yl]quinazolin-2-amine
CID 134321637
6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(3S)-pyrrolidin-3-yl]quinazolin-2-amine
CID 134321604
[(2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidin-2-yl]methanol;hydrochloride
CID 138731755
methyl (1S)-3-amino-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]cyclopentane-1-carboxylate
CID 118048977
cis-methyl (3R,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-(1,3-dioxoisoindol-2-yl)cyclopentane-1-carboxylate
CID 131736920
[(3S,5S)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-bicyclo[3.1.0]hexanyl]carbamic acid
CID 118036249

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-ethylpyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[(2R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-ethylpyrrolidin-1-yl]propan-1-one (CID 146532669) is 1-[(2R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-ethylpyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(2R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-ethylpyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(2R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-ethylpyrrolidin-1-yl]propan-1-one is CCC(=O)N1C[C@@H](Nc2ncc3cc(-c4c(Cl)c(OC)cc(OC)c4Cl)ccc3n2)C[C@H]1CC.
What is the InChIKey of 1-[(2R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-ethylpyrrolidin-1-yl]propan-1-one?
The InChIKey is BQPBJEMNHGDBPX-DLBZAZTESA-N. The full InChI is InChI=1S/C25H28Cl2N4O3/c1-5-17-10-16(13-31(17)21(32)6-2)29-25-28-12-15-9-14(7-8-18(15)30-25)22-23(26)19(33-3)11-20(34-4)24(22)27/h7-9,11-12,16-17H,5-6,10,13H2,1-4H3,(H,28,29,30)/t16-,17+/m0/s1.
What are the key properties of 1-[(2R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-ethylpyrrolidin-1-yl]propan-1-one?
1-[(2R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-ethylpyrrolidin-1-yl]propan-1-one has a molecular weight of 503.43 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-ethylpyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 146532669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).