[3-[5-[[5-chloro-4-[3-(2-oxobut-3-enyl)phenyl]pyrimidin-2-yl]amino]-3-fluoro-2-(4-methylpiperazin-1-yl)phenoxy]-3-oxo-1-phosphonopropyl]phosphonic acid

C28H31ClFN5O9P2 — CID 157201237

IUPAC[3-[5-[[5-chloro-4-[3-(2-oxobut-3-enyl)phenyl]pyrimidin-2-yl]amino]-3-fluoro-2-(4-methylpiperazin-1-yl)phenoxy]-3-oxo-1-phosphonopropyl]phosphonic acid
SMILESC=CC(=O)Cc1cccc(-c2nc(Nc3cc(F)c(N4CCN(C)CC4)c(OC(=O)CC(P(=O)(O)O)P(=O)(O)O)c3)ncc2Cl)c1
InChIInChI=1S/C28H31ClFN5O9P2/c1-3-20(36)12-17-5-4-6-18(11-17)26-21(29)16-31-28(33-26)32-19-13-22(30)27(35-9-7-34(2)8-10-35)23(14-19)44-24(37)15-25(45(38,39)40)46(41,42)43/h3-6,11,13-14,16,25H,1,7-10,12,15H2,2H3,(H,31,32,33)(H2,38,39,40)(H2,41,42,43)
InChIKeyNGISXGSTCOCLOR-UHFFFAOYSA-N
MW697.98 g/mol
LogP3.71
Rot. Bonds12

About [3-[5-[[5-chloro-4-[3-(2-oxobut-3-enyl)phenyl]pyrimidin-2-yl]amino]-3-fluoro-2-(4-methylpiperazin-1-yl)phenoxy]-3-oxo-1-phosphonopropyl]phosphonic acid

[3-[5-[[5-chloro-4-[3-(2-oxobut-3-enyl)phenyl]pyrimidin-2-yl]amino]-3-fluoro-2-(4-methylpiperazin-1-yl)phenoxy]-3-oxo-1-phosphonopropyl]phosphonic acid (PubChem CID 157201237) has the molecular formula C28H31ClFN5O9P2 and a molecular weight of 697.98 g/mol. Its IUPAC name is [3-[5-[[5-chloro-4-[3-(2-oxobut-3-enyl)phenyl]pyrimidin-2-yl]amino]-3-fluoro-2-(4-methylpiperazin-1-yl)phenoxy]-3-oxo-1-phosphonopropyl]phosphonic acid.

Molecular Properties

Compound Name[3-[5-[[5-chloro-4-[3-(2-oxobut-3-enyl)phenyl]pyrimidin-2-yl]amino]-3-fluoro-2-(4-methylpiperazin-1-yl)phenoxy]-3-oxo-1-phosphonopropyl]phosphonic acid
PubChem CID157201237
Molecular FormulaC28H31ClFN5O9P2
Molecular Weight697.98 g/mol
Exact Mass697.13
IUPAC Name[3-[5-[[5-chloro-4-[3-(2-oxobut-3-enyl)phenyl]pyrimidin-2-yl]amino]-3-fluoro-2-(4-methylpiperazin-1-yl)phenoxy]-3-oxo-1-phosphonopropyl]phosphonic acid
SMILESC=CC(=O)Cc1cccc(-c2nc(Nc3cc(F)c(N4CCN(C)CC4)c(OC(=O)CC(P(=O)(O)O)P(=O)(O)O)c3)ncc2Cl)c1
InChIInChI=1S/C28H31ClFN5O9P2/c1-3-20(36)12-17-5-4-6-18(11-17)26-21(29)16-31-28(33-26)32-19-13-22(30)27(35-9-7-34(2)8-10-35)23(14-19)44-24(37)15-25(45(38,39)40)46(41,42)43/h3-6,11,13-14,16,25H,1,7-10,12,15H2,2H3,(H,31,32,33)(H2,38,39,40)(H2,41,42,43)
InChIKeyNGISXGSTCOCLOR-UHFFFAOYSA-N
XLogP3.71
TPSA202.72 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500697.98
LogP ≤ 53.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-[3-[5-chloro-2-[3-fluoro-5-hydroxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 157201234
1-[3-[5-chloro-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 158218313
[4-[[5-chloro-4-[3-(2-oxobut-3-enyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl] dihydrogen phosphate
CID 161067817
1-[3-[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 147633581
1-[3-[[[5-chloro-2-[3,5-difluoro-4-(4-hydroxypiperidin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one
CID 160628211
N-[3-[5-chloro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118354491
1-[3-[5-chloro-2-[3-(4-methylpiperidin-1-yl)anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-[3-[3-(4-methylpiperidin-1-yl)propoxy]anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-[3-[3-(4-methylpiperidin-1-yl)propylamino]anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 160680317
[3-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]-2-(3-morpholin-4-ylpropoxy)phenoxy]-1-dihydroxyphosphanyl-3-oxopropyl]phosphonic acid
CID 144601968
1-[3-[2-(4-methoxy-3-piperidin-1-ylanilino)-5-methylpyrimidin-4-yl]phenyl]but-3-en-2-one
CID 157255351
1-[3-[3-fluoro-6-[3-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 158068202
1-[3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 161146229
1-[3-[2-(4-chloro-3-piperidin-1-ylanilino)-5-isocyanopyrimidin-4-yl]phenyl]but-3-en-2-one
CID 157338088

Frequently Asked Questions

What is the IUPAC name of [3-[5-[[5-chloro-4-[3-(2-oxobut-3-enyl)phenyl]pyrimidin-2-yl]amino]-3-fluoro-2-(4-methylpiperazin-1-yl)phenoxy]-3-oxo-1-phosphonopropyl]phosphonic acid?
The IUPAC name of [3-[5-[[5-chloro-4-[3-(2-oxobut-3-enyl)phenyl]pyrimidin-2-yl]amino]-3-fluoro-2-(4-methylpiperazin-1-yl)phenoxy]-3-oxo-1-phosphonopropyl]phosphonic acid (CID 157201237) is [3-[5-[[5-chloro-4-[3-(2-oxobut-3-enyl)phenyl]pyrimidin-2-yl]amino]-3-fluoro-2-(4-methylpiperazin-1-yl)phenoxy]-3-oxo-1-phosphonopropyl]phosphonic acid.
What is the SMILES notation for [3-[5-[[5-chloro-4-[3-(2-oxobut-3-enyl)phenyl]pyrimidin-2-yl]amino]-3-fluoro-2-(4-methylpiperazin-1-yl)phenoxy]-3-oxo-1-phosphonopropyl]phosphonic acid?
The canonical SMILES for [3-[5-[[5-chloro-4-[3-(2-oxobut-3-enyl)phenyl]pyrimidin-2-yl]amino]-3-fluoro-2-(4-methylpiperazin-1-yl)phenoxy]-3-oxo-1-phosphonopropyl]phosphonic acid is C=CC(=O)Cc1cccc(-c2nc(Nc3cc(F)c(N4CCN(C)CC4)c(OC(=O)CC(P(=O)(O)O)P(=O)(O)O)c3)ncc2Cl)c1.
What is the InChIKey of [3-[5-[[5-chloro-4-[3-(2-oxobut-3-enyl)phenyl]pyrimidin-2-yl]amino]-3-fluoro-2-(4-methylpiperazin-1-yl)phenoxy]-3-oxo-1-phosphonopropyl]phosphonic acid?
The InChIKey is NGISXGSTCOCLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClFN5O9P2/c1-3-20(36)12-17-5-4-6-18(11-17)26-21(29)16-31-28(33-26)32-19-13-22(30)27(35-9-7-34(2)8-10-35)23(14-19)44-24(37)15-25(45(38,39)40)46(41,42)43/h3-6,11,13-14,16,25H,1,7-10,12,15H2,2H3,(H,31,32,33)(H2,38,39,40)(H2,41,42,43).
What are the key properties of [3-[5-[[5-chloro-4-[3-(2-oxobut-3-enyl)phenyl]pyrimidin-2-yl]amino]-3-fluoro-2-(4-methylpiperazin-1-yl)phenoxy]-3-oxo-1-phosphonopropyl]phosphonic acid?
[3-[5-[[5-chloro-4-[3-(2-oxobut-3-enyl)phenyl]pyrimidin-2-yl]amino]-3-fluoro-2-(4-methylpiperazin-1-yl)phenoxy]-3-oxo-1-phosphonopropyl]phosphonic acid has a molecular weight of 697.98 g/mol, XLogP of 3.71, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-[[5-chloro-4-[3-(2-oxobut-3-enyl)phenyl]pyrimidin-2-yl]amino]-3-fluoro-2-(4-methylpiperazin-1-yl)phenoxy]-3-oxo-1-phosphonopropyl]phosphonic acid is sourced from PubChem (CID 157201237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).