1-[8-[[2-(4-ethoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]prop-2-en-1-one

C25H26FN5O2 — CID 123730901

IUPAC1-[8-[[2-(4-ethoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCCc2ccc(Nc3nc(Nc4ccc(OCC)cc4)ncc3F)cc21
InChIInChI=1S/C25H26FN5O2/c1-3-23(32)31-14-6-5-7-17-8-9-19(15-22(17)31)28-24-21(26)16-27-25(30-24)29-18-10-12-20(13-11-18)33-4-2/h3,8-13,15-16H,1,4-7,14H2,2H3,(H2,27,28,29,30)
InChIKeyDEUONROQILIELJ-UHFFFAOYSA-N
MW447.51 g/mol
LogP5.36
Rot. Bonds7

About 1-[8-[[2-(4-ethoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]prop-2-en-1-one

1-[8-[[2-(4-ethoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]prop-2-en-1-one (PubChem CID 123730901) has the molecular formula C25H26FN5O2 and a molecular weight of 447.51 g/mol. Its IUPAC name is 1-[8-[[2-(4-ethoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[8-[[2-(4-ethoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]prop-2-en-1-one
PubChem CID123730901
Molecular FormulaC25H26FN5O2
Molecular Weight447.51 g/mol
Exact Mass447.21
IUPAC Name1-[8-[[2-(4-ethoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCCc2ccc(Nc3nc(Nc4ccc(OCC)cc4)ncc3F)cc21
InChIInChI=1S/C25H26FN5O2/c1-3-23(32)31-14-6-5-7-17-8-9-19(15-22(17)31)28-24-21(26)16-27-25(30-24)29-18-10-12-20(13-11-18)33-4-2/h3,8-13,15-16H,1,4-7,14H2,2H3,(H2,27,28,29,30)
InChIKeyDEUONROQILIELJ-UHFFFAOYSA-N
XLogP5.36
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.51
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-[8-[[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone
CID 123865305
1-[6-[[5-fluoro-2-(4-methylanilino)pyrimidin-4-yl]amino]spiro[2H-indole-3,1'-cyclopropane]-1-yl]prop-2-en-1-one
CID 118499461
1-(8-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)prop-2-en-1-one
CID 139020307
2-chloro-1-[7-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]spiro[2,4-dihydroquinoline-3,1'-cyclopropane]-1-yl]ethanone
CID 118507386
methyl 2-[6-[[5-fluoro-2-[[1-(2-methoxy-2-oxoethyl)-2,3-dihydroindazol-6-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroindazol-1-yl]acetate
CID 67233468
2-[4-[[2-[4-(carboxymethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenoxy]acetic acid
CID 118729094
5-[[4-[4-(cyanomethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]-N-methyl-2-(4-methylpiperazin-1-yl)benzamide
CID 25073183
1-[3-[[5-fluoro-2-[(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 121375499
N-[3-deuterio-5-[[5-fluoro-2-[4-[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 71609827
[5-[[5-fluoro-4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]amino]-1-benzofuran-2-yl]-pyrrolidin-1-ylmethanone
CID 22061014
2-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethyl 4-methylpiperazine-1-carbodithioate
CID 155514194
5-fluoro-2-N-(4-phenoxyphenyl)-4-N-(2,3,4,5-tetrahydro-1H-1-benzazepin-8-yl)pyrimidine-2,4-diamine
CID 123771556

Frequently Asked Questions

What is the IUPAC name of 1-[8-[[2-(4-ethoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[8-[[2-(4-ethoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]prop-2-en-1-one (CID 123730901) is 1-[8-[[2-(4-ethoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[8-[[2-(4-ethoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[8-[[2-(4-ethoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCCc2ccc(Nc3nc(Nc4ccc(OCC)cc4)ncc3F)cc21.
What is the InChIKey of 1-[8-[[2-(4-ethoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]prop-2-en-1-one?
The InChIKey is DEUONROQILIELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O2/c1-3-23(32)31-14-6-5-7-17-8-9-19(15-22(17)31)28-24-21(26)16-27-25(30-24)29-18-10-12-20(13-11-18)33-4-2/h3,8-13,15-16H,1,4-7,14H2,2H3,(H2,27,28,29,30).
What are the key properties of 1-[8-[[2-(4-ethoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]prop-2-en-1-one?
1-[8-[[2-(4-ethoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]prop-2-en-1-one has a molecular weight of 447.51 g/mol, XLogP of 5.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-[[2-(4-ethoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 123730901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).