N-[3-[[2-[4-chloro-3-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-chloro-3-[(3S)-oxolan-3-yl]oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-[[(2S,4R)-4-hydroxypyrrolidin-2-yl]methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C69H66Cl2F4N16O10 — CID 161093462

IUPACN-[3-[[2-[4-chloro-3-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-chloro-3-[(3S)-oxolan-3-yl]oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-[[(2S,4R)-4-hydroxypyrrolidin-2-yl]methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Cl)c(OCC(O)CO)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Cl)c(O[C@H]4CCOC4)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC[C@@H]4C[C@@H](O)CN4)c(F)c3)ncc2F)c1
InChIInChI=1S/C24H24F2N6O3.C23H21ClFN5O3.C22H21ClFN5O4/c1-2-22(34)29-14-4-3-5-15(8-14)30-23-20(26)12-28-24(32-23)31-16-6-7-21(19(25)10-16)35-13-17-9-18(33)11-27-17;1-2-21(31)27-14-4-3-5-15(10-14)28-22-19(25)12-26-23(30-22)29-16-6-7-18(24)20(11-16)33-17-8-9-32-13-17;1-2-20(32)26-13-4-3-5-14(8-13)27-21-18(24)10-25-22(29-21)28-15-6-7-17(23)19(9-15)33-12-16(31)11-30/h2-8,10,12,17-18,27,33H,1,9,11,13H2,(H,29,34)(H2,28,30,31,32);2-7,10-12,17H,1,8-9,13H2,(H,27,31)(H2,26,28,29,30);2-10,16,30-31H,1,11-12H2,(H,26,32)(H2,25,27,28,29)/t17-,18+;17-;/m00./s1
InChIKeyUHMBVGOATHSGNX-ZOKOQECXSA-N
MW1426.29 g/mol
LogP12.13
Rot. Bonds27

About N-[3-[[2-[4-chloro-3-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-chloro-3-[(3S)-oxolan-3-yl]oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-[[(2S,4R)-4-hydroxypyrrolidin-2-yl]methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[2-[4-chloro-3-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-chloro-3-[(3S)-oxolan-3-yl]oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-[[(2S,4R)-4-hydroxypyrrolidin-2-yl]methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 161093462) has the molecular formula C69H66Cl2F4N16O10 and a molecular weight of 1426.29 g/mol. Its IUPAC name is N-[3-[[2-[4-chloro-3-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-chloro-3-[(3S)-oxolan-3-yl]oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-[[(2S,4R)-4-hydroxypyrrolidin-2-yl]methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-[4-chloro-3-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-chloro-3-[(3S)-oxolan-3-yl]oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-[[(2S,4R)-4-hydroxypyrrolidin-2-yl]methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID161093462
Molecular FormulaC69H66Cl2F4N16O10
Molecular Weight1426.29 g/mol
Exact Mass1424.45
IUPAC NameN-[3-[[2-[4-chloro-3-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-chloro-3-[(3S)-oxolan-3-yl]oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-[[(2S,4R)-4-hydroxypyrrolidin-2-yl]methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Cl)c(OCC(O)CO)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Cl)c(O[C@H]4CCOC4)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC[C@@H]4C[C@@H](O)CN4)c(F)c3)ncc2F)c1
InChIInChI=1S/C24H24F2N6O3.C23H21ClFN5O3.C22H21ClFN5O4/c1-2-22(34)29-14-4-3-5-15(8-14)30-23-20(26)12-28-24(32-23)31-16-6-7-21(19(25)10-16)35-13-17-9-18(33)11-27-17;1-2-21(31)27-14-4-3-5-15(10-14)28-22-19(25)12-26-23(30-22)29-16-6-7-18(24)20(11-16)33-17-8-9-32-13-17;1-2-20(32)26-13-4-3-5-14(8-13)27-21-18(24)10-25-22(29-21)28-15-6-7-17(23)19(9-15)33-12-16(31)11-30/h2-8,10,12,17-18,27,33H,1,9,11,13H2,(H,29,34)(H2,28,30,31,32);2-7,10-12,17H,1,8-9,13H2,(H,27,31)(H2,26,28,29,30);2-10,16,30-31H,1,11-12H2,(H,26,32)(H2,25,27,28,29)/t17-,18+;17-;/m00./s1
InChIKeyUHMBVGOATHSGNX-ZOKOQECXSA-N
XLogP12.13
TPSA346.46 Ų
H-Bond Donors13
H-Bond Acceptors23
Rotatable Bonds27
Heavy Atoms101
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001426.29
LogP ≤ 512.13
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze N-[3-[[2-[4-chloro-3-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-chloro-3-[(3S)-oxolan-3-yl]oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-[[(2S,4R)-4-hydroxypyrrolidin-2-yl]methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide with MolForge

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Related Compounds

N-[3-[[2-[4-chloro-3-[(3R)-oxolan-3-yl]oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 59174407
N-[3-[[2-[4-chloro-3-(3-hydroxy-2,2-dimethylpropyl)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-chloro-3-(1-hydroxypropan-2-yloxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-4-[4-[(3S)-oxolan-3-yl]oxyanilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 161308624
N-[3-[[5-fluoro-4-[4-[(3S)-oxolan-3-yl]oxyanilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 59504910
N-[3-[[2-[4-chloro-3-(2-hydroxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 143919301
[3-[2-chloro-5-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl-methyl-oxo-λ6-sulfanylidene]tungsten
CID 140882562
N-[3-[[5-fluoro-2-[3-fluoro-4-[2-(2-methoxyethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 59174624
4-N-(3-aminophenyl)-5-fluoro-2-N-[3-fluoro-4-[2-(2-methoxyethoxy)ethoxy]phenyl]pyrimidine-2,4-diamine;N-[3-[[5-fluoro-2-[3-fluoro-4-[2-(2-methoxyethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;prop-2-enoyl chloride
CID 159427069
2-[2-fluoro-4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethyl (2S)-2-amino-3-methylbutanoate
CID 123985771
[(2R)-2-[2-fluoro-4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl] 3-methylbutanoate
CID 89432675
[(2S)-2-[2-chloro-5-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]anilino]propyl] (2S)-2-amino-3-methylbutanoate
CID 59504923
N-[3-[[2-[4-(1-bicyclo[2.2.2]octanylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;molecular nitrogen
CID 159555595
N-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 59174786

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[4-chloro-3-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-chloro-3-[(3S)-oxolan-3-yl]oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-[[(2S,4R)-4-hydroxypyrrolidin-2-yl]methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-[4-chloro-3-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-chloro-3-[(3S)-oxolan-3-yl]oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-[[(2S,4R)-4-hydroxypyrrolidin-2-yl]methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 161093462) is N-[3-[[2-[4-chloro-3-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-chloro-3-[(3S)-oxolan-3-yl]oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-[[(2S,4R)-4-hydroxypyrrolidin-2-yl]methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-[4-chloro-3-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-chloro-3-[(3S)-oxolan-3-yl]oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-[[(2S,4R)-4-hydroxypyrrolidin-2-yl]methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-[4-chloro-3-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-chloro-3-[(3S)-oxolan-3-yl]oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-[[(2S,4R)-4-hydroxypyrrolidin-2-yl]methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Cl)c(OCC(O)CO)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Cl)c(O[C@H]4CCOC4)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC[C@@H]4C[C@@H](O)CN4)c(F)c3)ncc2F)c1.
What is the InChIKey of N-[3-[[2-[4-chloro-3-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-chloro-3-[(3S)-oxolan-3-yl]oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-[[(2S,4R)-4-hydroxypyrrolidin-2-yl]methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is UHMBVGOATHSGNX-ZOKOQECXSA-N. The full InChI is InChI=1S/C24H24F2N6O3.C23H21ClFN5O3.C22H21ClFN5O4/c1-2-22(34)29-14-4-3-5-15(8-14)30-23-20(26)12-28-24(32-23)31-16-6-7-21(19(25)10-16)35-13-17-9-18(33)11-27-17;1-2-21(31)27-14-4-3-5-15(10-14)28-22-19(25)12-26-23(30-22)29-16-6-7-18(24)20(11-16)33-17-8-9-32-13-17;1-2-20(32)26-13-4-3-5-14(8-13)27-21-18(24)10-25-22(29-21)28-15-6-7-17(23)19(9-15)33-12-16(31)11-30/h2-8,10,12,17-18,27,33H,1,9,11,13H2,(H,29,34)(H2,28,30,31,32);2-7,10-12,17H,1,8-9,13H2,(H,27,31)(H2,26,28,29,30);2-10,16,30-31H,1,11-12H2,(H,26,32)(H2,25,27,28,29)/t17-,18+;17-;/m00./s1.
What are the key properties of N-[3-[[2-[4-chloro-3-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-chloro-3-[(3S)-oxolan-3-yl]oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-[[(2S,4R)-4-hydroxypyrrolidin-2-yl]methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[3-[[2-[4-chloro-3-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-chloro-3-[(3S)-oxolan-3-yl]oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-[[(2S,4R)-4-hydroxypyrrolidin-2-yl]methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 1426.29 g/mol, XLogP of 12.13, 27 rotatable bonds, 13 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[4-chloro-3-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-chloro-3-[(3S)-oxolan-3-yl]oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-[[(2S,4R)-4-hydroxypyrrolidin-2-yl]methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 161093462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).