1-[4-[[6-(2-chloro-6-ethyl-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methylpiperidin-1-yl]prop-2-en-1-one

C27H31ClN4O3 — CID 142295688

IUPAC1-[4-[[6-(2-chloro-6-ethyl-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methylpiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Nc2ncc3cc(-c4c(Cl)c(OC)cc(OC)c4CC)ccc3n2)C(C)C1
InChIInChI=1S/C27H31ClN4O3/c1-6-19-22(34-4)13-23(35-5)26(28)25(19)17-8-9-21-18(12-17)14-29-27(31-21)30-20-10-11-32(15-16(20)3)24(33)7-2/h7-9,12-14,16,20H,2,6,10-11,15H2,1,3-5H3,(H,29,30,31)
InChIKeySDCROBFJWNWGMH-UHFFFAOYSA-N
MW495.02 g/mol
LogP5.36
Rot. Bonds7

About 1-[4-[[6-(2-chloro-6-ethyl-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methylpiperidin-1-yl]prop-2-en-1-one

1-[4-[[6-(2-chloro-6-ethyl-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methylpiperidin-1-yl]prop-2-en-1-one (PubChem CID 142295688) has the molecular formula C27H31ClN4O3 and a molecular weight of 495.02 g/mol. Its IUPAC name is 1-[4-[[6-(2-chloro-6-ethyl-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methylpiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[[6-(2-chloro-6-ethyl-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methylpiperidin-1-yl]prop-2-en-1-one
PubChem CID142295688
Molecular FormulaC27H31ClN4O3
Molecular Weight495.02 g/mol
Exact Mass494.21
IUPAC Name1-[4-[[6-(2-chloro-6-ethyl-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methylpiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Nc2ncc3cc(-c4c(Cl)c(OC)cc(OC)c4CC)ccc3n2)C(C)C1
InChIInChI=1S/C27H31ClN4O3/c1-6-19-22(34-4)13-23(35-5)26(28)25(19)17-8-9-21-18(12-17)14-29-27(31-21)30-20-10-11-32(15-16(20)3)24(33)7-2/h7-9,12-14,16,20H,2,6,10-11,15H2,1,3-5H3,(H,29,30,31)
InChIKeySDCROBFJWNWGMH-UHFFFAOYSA-N
XLogP5.36
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.02
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-1-ethylsulfinylpyrrolidin-3-yl]prop-2-enamide
CID 144836172
N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-hydroxycyclopentyl]prop-2-enamide
CID 123460950
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-[(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
tert-butyl 3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidine-1-carboxylate
CID 175082543
3-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]-4-N-prop-2-enyloxolane-3,4-diamine
CID 123535657
(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
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
(1S,3R,4S)-3-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]amino]-N,N-dimethyl-4-(prop-2-enoylamino)cyclopentane-1-carboxamide
CID 163447691
tert-butyl 3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-(phosphanylamino)pyrrolidine-1-carboxylate
CID 118043486
1-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidin-3-yl]but-3-en-2-one
CID 158026363
N-[(1S,2R,3S,5R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-6-methyl-3-bicyclo[3.1.0]hexanyl]prop-2-enamide
CID 146529122

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-(2-chloro-6-ethyl-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methylpiperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[[6-(2-chloro-6-ethyl-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methylpiperidin-1-yl]prop-2-en-1-one (CID 142295688) is 1-[4-[[6-(2-chloro-6-ethyl-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methylpiperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[[6-(2-chloro-6-ethyl-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methylpiperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[[6-(2-chloro-6-ethyl-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methylpiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Nc2ncc3cc(-c4c(Cl)c(OC)cc(OC)c4CC)ccc3n2)C(C)C1.
What is the InChIKey of 1-[4-[[6-(2-chloro-6-ethyl-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methylpiperidin-1-yl]prop-2-en-1-one?
The InChIKey is SDCROBFJWNWGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O3/c1-6-19-22(34-4)13-23(35-5)26(28)25(19)17-8-9-21-18(12-17)14-29-27(31-21)30-20-10-11-32(15-16(20)3)24(33)7-2/h7-9,12-14,16,20H,2,6,10-11,15H2,1,3-5H3,(H,29,30,31).
What are the key properties of 1-[4-[[6-(2-chloro-6-ethyl-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methylpiperidin-1-yl]prop-2-en-1-one?
1-[4-[[6-(2-chloro-6-ethyl-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methylpiperidin-1-yl]prop-2-en-1-one has a molecular weight of 495.02 g/mol, XLogP of 5.36, 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-6-ethyl-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methylpiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 142295688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).