N-[3-[[2-[4-chloro-3-(2-hydroxy-2-methylpropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C64H66ClF3N14O9 — CID 157259520

IUPACN-[3-[[2-[4-chloro-3-(2-hydroxy-2-methylpropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)N1CCC[C@@H](Oc2nc(Nc3cccc(OC)c3)ncc2F)C1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Cl)c(OCC(C)(C)O)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1
InChIInChI=1S/C23H23ClFN5O3.C22H22FN5O3.C19H21FN4O3/c1-4-20(31)27-14-6-5-7-15(10-14)28-21-18(25)12-26-22(30-21)29-16-8-9-17(24)19(11-16)33-13-23(2,3)32;1-3-20(29)25-16-5-4-6-17(13-16)26-21-19(23)14-24-22(28-21)27-15-7-9-18(10-8-15)31-12-11-30-2;1-3-17(25)24-9-5-8-15(12-24)27-18-16(20)11-21-19(23-18)22-13-6-4-7-14(10-13)26-2/h4-12,32H,1,13H2,2-3H3,(H,27,31)(H2,26,28,29,30);3-10,13-14H,1,11-12H2,2H3,(H,25,29)(H2,24,26,27,28);3-4,6-7,10-11,15H,1,5,8-9,12H2,2H3,(H,21,22,23)/t;;15-/m..1/s1
InChIKeyAXHGPCCRNVJXPD-INZYAJRGSA-N
MW1267.77 g/mol
LogP12.21
Rot. Bonds25

About N-[3-[[2-[4-chloro-3-(2-hydroxy-2-methylpropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[2-[4-chloro-3-(2-hydroxy-2-methylpropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 157259520) has the molecular formula C64H66ClF3N14O9 and a molecular weight of 1267.77 g/mol. Its IUPAC name is N-[3-[[2-[4-chloro-3-(2-hydroxy-2-methylpropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-[4-chloro-3-(2-hydroxy-2-methylpropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID157259520
Molecular FormulaC64H66ClF3N14O9
Molecular Weight1267.77 g/mol
Exact Mass1266.48
IUPAC NameN-[3-[[2-[4-chloro-3-(2-hydroxy-2-methylpropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)N1CCC[C@@H](Oc2nc(Nc3cccc(OC)c3)ncc2F)C1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Cl)c(OCC(C)(C)O)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1
InChIInChI=1S/C23H23ClFN5O3.C22H22FN5O3.C19H21FN4O3/c1-4-20(31)27-14-6-5-7-15(10-14)28-21-18(25)12-26-22(30-21)29-16-8-9-17(24)19(11-16)33-13-23(2,3)32;1-3-20(29)25-16-5-4-6-17(13-16)26-21-19(23)14-24-22(28-21)27-15-7-9-18(10-8-15)31-12-11-30-2;1-3-17(25)24-9-5-8-15(12-24)27-18-16(20)11-21-19(23-18)22-13-6-4-7-14(10-13)26-2/h4-12,32H,1,13H2,2-3H3,(H,27,31)(H2,26,28,29,30);3-10,13-14H,1,11-12H2,2H3,(H,25,29)(H2,24,26,27,28);3-4,6-7,10-11,15H,1,5,8-9,12H2,2H3,(H,21,22,23)/t;;15-/m..1/s1
InChIKeyAXHGPCCRNVJXPD-INZYAJRGSA-N
XLogP12.21
TPSA282.38 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds25
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001267.77
LogP ≤ 512.21
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze N-[3-[[2-[4-chloro-3-(2-hydroxy-2-methylpropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[4-chloro-3-(2-hydroxy-2-methylpropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-[4-chloro-3-(2-hydroxy-2-methylpropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 157259520) is N-[3-[[2-[4-chloro-3-(2-hydroxy-2-methylpropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-[4-chloro-3-(2-hydroxy-2-methylpropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-[4-chloro-3-(2-hydroxy-2-methylpropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)N1CCC[C@@H](Oc2nc(Nc3cccc(OC)c3)ncc2F)C1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Cl)c(OCC(C)(C)O)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1.
What is the InChIKey of N-[3-[[2-[4-chloro-3-(2-hydroxy-2-methylpropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is AXHGPCCRNVJXPD-INZYAJRGSA-N. The full InChI is InChI=1S/C23H23ClFN5O3.C22H22FN5O3.C19H21FN4O3/c1-4-20(31)27-14-6-5-7-15(10-14)28-21-18(25)12-26-22(30-21)29-16-8-9-17(24)19(11-16)33-13-23(2,3)32;1-3-20(29)25-16-5-4-6-17(13-16)26-21-19(23)14-24-22(28-21)27-15-7-9-18(10-8-15)31-12-11-30-2;1-3-17(25)24-9-5-8-15(12-24)27-18-16(20)11-21-19(23-18)22-13-6-4-7-14(10-13)26-2/h4-12,32H,1,13H2,2-3H3,(H,27,31)(H2,26,28,29,30);3-10,13-14H,1,11-12H2,2H3,(H,25,29)(H2,24,26,27,28);3-4,6-7,10-11,15H,1,5,8-9,12H2,2H3,(H,21,22,23)/t;;15-/m..1/s1.
What are the key properties of N-[3-[[2-[4-chloro-3-(2-hydroxy-2-methylpropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[3-[[2-[4-chloro-3-(2-hydroxy-2-methylpropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 1267.77 g/mol, XLogP of 12.21, 25 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[4-chloro-3-(2-hydroxy-2-methylpropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 157259520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).