1-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidin-3-yl]but-3-en-2-one

C24H24Cl2N4O3 — CID 158026363

IUPAC1-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidin-3-yl]but-3-en-2-one
SMILESC=CC(=O)CC1CNCC1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIInChI=1S/C24H24Cl2N4O3/c1-4-16(31)8-15-10-27-12-18(15)30-24-28-11-14-7-13(5-6-17(14)29-24)21-22(25)19(32-2)9-20(33-3)23(21)26/h4-7,9,11,15,18,27H,1,8,10,12H2,2-3H3,(H,28,29,30)
InChIKeyOKGQFLUBNYLBBM-UHFFFAOYSA-N
MW487.39 g/mol
LogP4.77
Rot. Bonds8

About 1-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidin-3-yl]but-3-en-2-one

1-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidin-3-yl]but-3-en-2-one (PubChem CID 158026363) has the molecular formula C24H24Cl2N4O3 and a molecular weight of 487.39 g/mol. Its IUPAC name is 1-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidin-3-yl]but-3-en-2-one.

Molecular Properties

Compound Name1-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidin-3-yl]but-3-en-2-one
PubChem CID158026363
Molecular FormulaC24H24Cl2N4O3
Molecular Weight487.39 g/mol
Exact Mass486.12
IUPAC Name1-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidin-3-yl]but-3-en-2-one
SMILESC=CC(=O)CC1CNCC1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIInChI=1S/C24H24Cl2N4O3/c1-4-16(31)8-15-10-27-12-18(15)30-24-28-11-14-7-13(5-6-17(14)29-24)21-22(25)19(32-2)9-20(33-3)23(21)26/h4-7,9,11,15,18,27H,1,8,10,12H2,2-3H3,(H,28,29,30)
InChIKeyOKGQFLUBNYLBBM-UHFFFAOYSA-N
XLogP4.77
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.39
LogP ≤ 54.77
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

1-[(1R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]cyclohexyl]but-3-en-2-one;(1S)-2-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]cyclohexane-1,2-diamine;prop-2-enoyl chloride
CID 158763015
3-[2,4-dichloro-5-methoxy-3-[2-[[4-(prop-2-enoylamino)pyrrolidin-3-yl]amino]quinazolin-6-yl]phenoxy]propanoyl chloride
CID 146530172
N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-hydroxycyclopentyl]prop-2-enamide
CID 123460950
3-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]-4-N-prop-2-enyloxolane-3,4-diamine
CID 123535657
N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-1-ethylsulfinylpyrrolidin-3-yl]prop-2-enamide
CID 144836172
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
6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(3S)-pyrrolidin-3-yl]quinazolin-2-amine
CID 134321604
methyl (1S)-3-amino-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]cyclopentane-1-carboxylate
CID 118048977
(1S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-N,N-dimethyl-4-(prop-2-enoylamino)cyclopentane-1-carboxamide
CID 118043402
(1S,3R,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-N,N-dimethoxy-4-(prop-2-enoylamino)cyclopentane-1-carboxamide
CID 142732433
N-[(1S,2S,3S,5R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-bicyclo[3.1.0]hexanyl]prop-2-enamide
CID 118036416
(1S,2R,4R)-2-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]-4-methylcyclopentane-1,2-diamine
CID 166829234

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidin-3-yl]but-3-en-2-one?
The IUPAC name of 1-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidin-3-yl]but-3-en-2-one (CID 158026363) is 1-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidin-3-yl]but-3-en-2-one.
What is the SMILES notation for 1-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidin-3-yl]but-3-en-2-one?
The canonical SMILES for 1-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidin-3-yl]but-3-en-2-one is C=CC(=O)CC1CNCC1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1.
What is the InChIKey of 1-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidin-3-yl]but-3-en-2-one?
The InChIKey is OKGQFLUBNYLBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N4O3/c1-4-16(31)8-15-10-27-12-18(15)30-24-28-11-14-7-13(5-6-17(14)29-24)21-22(25)19(32-2)9-20(33-3)23(21)26/h4-7,9,11,15,18,27H,1,8,10,12H2,2-3H3,(H,28,29,30).
What are the key properties of 1-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidin-3-yl]but-3-en-2-one?
1-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidin-3-yl]but-3-en-2-one has a molecular weight of 487.39 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidin-3-yl]but-3-en-2-one is sourced from PubChem (CID 158026363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).