[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

C29H34ClN5O10P2 — CID 144601968

IUPAC[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
SMILESC=CC(=O)Nc1cccc(-c2nc(Nc3ccc(OC(=O)CC(P(O)O)P(=O)(O)O)c(OCCCN4CCOCC4)c3)ncc2Cl)c1
InChIInChI=1S/C29H34ClN5O10P2/c1-2-25(36)32-20-6-3-5-19(15-20)28-22(30)18-31-29(34-28)33-21-7-8-23(45-26(37)17-27(46(38)39)47(40,41)42)24(16-21)44-12-4-9-35-10-13-43-14-11-35/h2-3,5-8,15-16,18,27,38-39H,1,4,9-14,17H2,(H,32,36)(H,31,33,34)(H2,40,41,42)
InChIKeyLXGIDEBQHBPFHJ-UHFFFAOYSA-N
MW710.02 g/mol
LogP3.86
Rot. Bonds15

About [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

[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 (PubChem CID 144601968) has the molecular formula C29H34ClN5O10P2 and a molecular weight of 710.02 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID144601968
Molecular FormulaC29H34ClN5O10P2
Molecular Weight710.02 g/mol
Exact Mass709.15
IUPAC Name[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
SMILESC=CC(=O)Nc1cccc(-c2nc(Nc3ccc(OC(=O)CC(P(O)O)P(=O)(O)O)c(OCCCN4CCOCC4)c3)ncc2Cl)c1
InChIInChI=1S/C29H34ClN5O10P2/c1-2-25(36)32-20-6-3-5-19(15-20)28-22(30)18-31-29(34-28)33-21-7-8-23(45-26(37)17-27(46(38)39)47(40,41)42)24(16-21)44-12-4-9-35-10-13-43-14-11-35/h2-3,5-8,15-16,18,27,38-39H,1,4,9-14,17H2,(H,32,36)(H,31,33,34)(H2,40,41,42)
InChIKeyLXGIDEBQHBPFHJ-UHFFFAOYSA-N
XLogP3.86
TPSA212.90 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500710.02
LogP ≤ 53.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]-2-[3-(4-methylpiperidin-1-yl)propoxy]phenyl] dihydrogen phosphate
CID 118361676
[5-[[5-chloro-4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl] dihydrogen phosphate
CID 118595902
N-[3-[5-chloro-2-(4-hydroxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361445
N-[3-[5-chloro-2-[3-[3-[4-(3-methoxypropyl)piperazin-1-yl]propylamino]anilino]pyrimidin-4-yl]phenyl]prop-2-enamide
CID 154987294
N-[3-[5-chloro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118354491
[4-[[5-chloro-4-[3-(2-oxobut-3-enyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl] dihydrogen phosphate
CID 161067817
N-[3-[5-anilino-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361754
N-[3-[5-cyano-2-(4-hydroxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 123854016
N-[4-chloro-3-[2-(3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361394
[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
N-[3-[2-(4-fluoro-3-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361361
1-[3-[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 147633581

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=CC(=O)Nc1cccc(-c2nc(Nc3ccc(OC(=O)CC(P(O)O)P(=O)(O)O)c(OCCCN4CCOCC4)c3)ncc2Cl)c1.
What is the InChIKey of [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?
The InChIKey is LXGIDEBQHBPFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN5O10P2/c1-2-25(36)32-20-6-3-5-19(15-20)28-22(30)18-31-29(34-28)33-21-7-8-23(45-26(37)17-27(46(38)39)47(40,41)42)24(16-21)44-12-4-9-35-10-13-43-14-11-35/h2-3,5-8,15-16,18,27,38-39H,1,4,9-14,17H2,(H,32,36)(H,31,33,34)(H2,40,41,42).
What are the key properties of [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?
[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 has a molecular weight of 710.02 g/mol, XLogP of 3.86, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 144601968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).