1-[4-[2-ethoxy-5-ethyl-6-[[(3S)-7-fluoro-1-methyl-3,4-dihydro-2H-quinolin-3-yl]methyl]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C26H34FN5O2 — CID 155726611

IUPAC1-[4-[2-ethoxy-5-ethyl-6-[[(3S)-7-fluoro-1-methyl-3,4-dihydro-2H-quinolin-3-yl]methyl]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OCC)nc(C[C@@H]3Cc4ccc(F)cc4N(C)C3)c2CC)CC1
InChIInChI=1S/C26H34FN5O2/c1-5-21-22(15-18-14-19-8-9-20(27)16-23(19)30(4)17-18)28-26(34-7-3)29-25(21)32-12-10-31(11-13-32)24(33)6-2/h6,8-9,16,18H,2,5,7,10-15,17H2,1,3-4H3/t18-/m0/s1
InChIKeyAVLPACQUXLFKPW-SFHVURJKSA-N
MW467.59 g/mol
LogP3.26
Rot. Bonds7

About 1-[4-[2-ethoxy-5-ethyl-6-[[(3S)-7-fluoro-1-methyl-3,4-dihydro-2H-quinolin-3-yl]methyl]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[2-ethoxy-5-ethyl-6-[[(3S)-7-fluoro-1-methyl-3,4-dihydro-2H-quinolin-3-yl]methyl]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 155726611) has the molecular formula C26H34FN5O2 and a molecular weight of 467.59 g/mol. Its IUPAC name is 1-[4-[2-ethoxy-5-ethyl-6-[[(3S)-7-fluoro-1-methyl-3,4-dihydro-2H-quinolin-3-yl]methyl]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[2-ethoxy-5-ethyl-6-[[(3S)-7-fluoro-1-methyl-3,4-dihydro-2H-quinolin-3-yl]methyl]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID155726611
Molecular FormulaC26H34FN5O2
Molecular Weight467.59 g/mol
Exact Mass467.27
IUPAC Name1-[4-[2-ethoxy-5-ethyl-6-[[(3S)-7-fluoro-1-methyl-3,4-dihydro-2H-quinolin-3-yl]methyl]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OCC)nc(C[C@@H]3Cc4ccc(F)cc4N(C)C3)c2CC)CC1
InChIInChI=1S/C26H34FN5O2/c1-5-21-22(15-18-14-19-8-9-20(27)16-23(19)30(4)17-18)28-26(34-7-3)29-25(21)32-12-10-31(11-13-32)24(33)6-2/h6,8-9,16,18H,2,5,7,10-15,17H2,1,3-4H3/t18-/m0/s1
InChIKeyAVLPACQUXLFKPW-SFHVURJKSA-N
XLogP3.26
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[4-[2-ethoxy-5-ethyl-6-[[(3S)-7-fluoro-1-methyl-3,4-dihydro-2H-quinolin-3-yl]methyl]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

(3S)-3-[[2-ethoxy-5-ethyl-6-(4-prop-2-enoylpiperazin-1-yl)pyrimidin-4-yl]methyl]-7-fluoro-1-methyl-3,4-dihydroquinolin-2-one;1-methylpyrrolidine;propanenitrile
CID 155726776
2-[4-[5-ethyl-6-[[(3S)-7-fluoro-1-methyl-3,4-dihydro-2H-quinolin-3-yl]methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 155726780
1-[4-[5-[2-[(3R)-6-fluoro-1-methyl-3,4-dihydro-2H-quinolin-3-yl]ethyl]-2-methoxy-6-methylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 167092722
1-[4-[(7R)-7-[2-[ethenyl(methyl)amino]-4-fluorophenyl]-2-ethoxy-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine;propanenitrile
CID 155726763
1-[4-(2,4-difluorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 138106003
2-[4-(2-ethoxy-5-ethyl-6-methylpyrimidin-4-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 146478371
2-[4-[5-ethyl-6-[[(2R)-3-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 155726459
1-[4-[3-[3-(4-fluorophenyl)azetidin-1-yl]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one
CID 169204975
1-[4-[7-(3,4-dihydro-2H-quinolin-1-yl)-2-[2-(dimethylamino)ethoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 156898297
1-[4-[7-(2-fluoro-6-hydroxyphenyl)-6-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 155344941
acetonitrile;1-[4-(2'-ethoxyspiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl)piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine
CID 163374786
methyl 1-[2-[2-(dimethylamino)ethoxy]-4-(4-prop-2-enoylpiperazin-1-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]-3,4-dihydro-2H-quinoline-6-carboxylate
CID 167030957

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-ethoxy-5-ethyl-6-[[(3S)-7-fluoro-1-methyl-3,4-dihydro-2H-quinolin-3-yl]methyl]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[2-ethoxy-5-ethyl-6-[[(3S)-7-fluoro-1-methyl-3,4-dihydro-2H-quinolin-3-yl]methyl]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 155726611) is 1-[4-[2-ethoxy-5-ethyl-6-[[(3S)-7-fluoro-1-methyl-3,4-dihydro-2H-quinolin-3-yl]methyl]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[2-ethoxy-5-ethyl-6-[[(3S)-7-fluoro-1-methyl-3,4-dihydro-2H-quinolin-3-yl]methyl]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[2-ethoxy-5-ethyl-6-[[(3S)-7-fluoro-1-methyl-3,4-dihydro-2H-quinolin-3-yl]methyl]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OCC)nc(C[C@@H]3Cc4ccc(F)cc4N(C)C3)c2CC)CC1.
What is the InChIKey of 1-[4-[2-ethoxy-5-ethyl-6-[[(3S)-7-fluoro-1-methyl-3,4-dihydro-2H-quinolin-3-yl]methyl]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is AVLPACQUXLFKPW-SFHVURJKSA-N. The full InChI is InChI=1S/C26H34FN5O2/c1-5-21-22(15-18-14-19-8-9-20(27)16-23(19)30(4)17-18)28-26(34-7-3)29-25(21)32-12-10-31(11-13-32)24(33)6-2/h6,8-9,16,18H,2,5,7,10-15,17H2,1,3-4H3/t18-/m0/s1.
What are the key properties of 1-[4-[2-ethoxy-5-ethyl-6-[[(3S)-7-fluoro-1-methyl-3,4-dihydro-2H-quinolin-3-yl]methyl]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[2-ethoxy-5-ethyl-6-[[(3S)-7-fluoro-1-methyl-3,4-dihydro-2H-quinolin-3-yl]methyl]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 467.59 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-ethoxy-5-ethyl-6-[[(3S)-7-fluoro-1-methyl-3,4-dihydro-2H-quinolin-3-yl]methyl]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155726611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).