N-[3-[[5-cyano-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C90H82F8N20O12 — CID 161047828

IUPACN-[3-[[5-cyano-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Cc1ccc(Nc2nc(Nc3ccc(OCCOC)c(F)c3)ncc2F)cc1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)c(F)c3)ncc2C#N)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)c(F)c3)ncc2C(F)(F)F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc4c(c3)OCCO4)ncc2F)c1
InChIInChI=1S/C23H21F4N5O3.C23H22F2N4O3.C23H21FN6O3.C21H18FN5O3/c1-3-20(33)29-14-5-4-6-15(11-14)30-21-17(23(25,26)27)13-28-22(32-21)31-16-7-8-19(18(24)12-16)35-10-9-34-2;1-3-18(30)12-15-4-6-16(7-5-15)27-22-20(25)14-26-23(29-22)28-17-8-9-21(19(24)13-17)32-11-10-31-2;1-3-21(31)27-16-5-4-6-17(11-16)28-22-15(13-25)14-26-23(30-22)29-18-7-8-20(19(24)12-18)33-10-9-32-2;1-2-19(28)24-13-4-3-5-14(10-13)25-20-16(22)12-23-21(27-20)26-15-6-7-17-18(11-15)30-9-8-29-17/h3-8,11-13H,1,9-10H2,2H3,(H,29,33)(H2,28,30,31,32);3-9,13-14H,1,10-12H2,2H3,(H2,26,27,28,29);3-8,11-12,14H,1,9-10H2,2H3,(H,27,31)(H2,26,28,29,30);2-7,10-12H,1,8-9H2,(H,24,28)(H2,23,25,26,27)
InChIKeyUBSQDDBYTRHHQO-UHFFFAOYSA-N
MW1787.76 g/mol
LogP17.96
Rot. Bonds37

About N-[3-[[5-cyano-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[5-cyano-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 161047828) has the molecular formula C90H82F8N20O12 and a molecular weight of 1787.76 g/mol. Its IUPAC name is N-[3-[[5-cyano-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[5-cyano-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID161047828
Molecular FormulaC90H82F8N20O12
Molecular Weight1787.76 g/mol
Exact Mass1786.63
IUPAC NameN-[3-[[5-cyano-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Cc1ccc(Nc2nc(Nc3ccc(OCCOC)c(F)c3)ncc2F)cc1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)c(F)c3)ncc2C#N)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)c(F)c3)ncc2C(F)(F)F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc4c(c3)OCCO4)ncc2F)c1
InChIInChI=1S/C23H21F4N5O3.C23H22F2N4O3.C23H21FN6O3.C21H18FN5O3/c1-3-20(33)29-14-5-4-6-15(11-14)30-21-17(23(25,26)27)13-28-22(32-21)31-16-7-8-19(18(24)12-16)35-10-9-34-2;1-3-18(30)12-15-4-6-16(7-5-15)27-22-20(25)14-26-23(29-22)28-17-8-9-21(19(24)13-17)32-11-10-31-2;1-3-21(31)27-16-5-4-6-17(11-16)28-22-15(13-25)14-26-23(30-22)29-18-7-8-20(19(24)12-18)33-10-9-32-2;1-2-19(28)24-13-4-3-5-14(10-13)25-20-16(22)12-23-21(27-20)26-15-6-7-17-18(11-15)30-9-8-29-17/h3-8,11-13H,1,9-10H2,2H3,(H,29,33)(H2,28,30,31,32);3-9,13-14H,1,10-12H2,2H3,(H2,26,27,28,29);3-8,11-12,14H,1,9-10H2,2H3,(H,27,31)(H2,26,28,29,30);2-7,10-12H,1,8-9H2,(H,24,28)(H2,23,25,26,27)
InChIKeyUBSQDDBYTRHHQO-UHFFFAOYSA-N
XLogP17.96
TPSA401.36 Ų
H-Bond Donors11
H-Bond Acceptors29
Rotatable Bonds37
Heavy Atoms130
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001787.76
LogP ≤ 517.96
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze N-[3-[[5-cyano-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-(trifluoromethyl)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-[[5-cyano-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[5-cyano-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 161047828) is N-[3-[[5-cyano-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[5-cyano-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[5-cyano-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Cc1ccc(Nc2nc(Nc3ccc(OCCOC)c(F)c3)ncc2F)cc1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)c(F)c3)ncc2C#N)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)c(F)c3)ncc2C(F)(F)F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc4c(c3)OCCO4)ncc2F)c1.
What is the InChIKey of N-[3-[[5-cyano-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is UBSQDDBYTRHHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4N5O3.C23H22F2N4O3.C23H21FN6O3.C21H18FN5O3/c1-3-20(33)29-14-5-4-6-15(11-14)30-21-17(23(25,26)27)13-28-22(32-21)31-16-7-8-19(18(24)12-16)35-10-9-34-2;1-3-18(30)12-15-4-6-16(7-5-15)27-22-20(25)14-26-23(29-22)28-17-8-9-21(19(24)13-17)32-11-10-31-2;1-3-21(31)27-16-5-4-6-17(11-16)28-22-15(13-25)14-26-23(30-22)29-18-7-8-20(19(24)12-18)33-10-9-32-2;1-2-19(28)24-13-4-3-5-14(10-13)25-20-16(22)12-23-21(27-20)26-15-6-7-17-18(11-15)30-9-8-29-17/h3-8,11-13H,1,9-10H2,2H3,(H,29,33)(H2,28,30,31,32);3-9,13-14H,1,10-12H2,2H3,(H2,26,27,28,29);3-8,11-12,14H,1,9-10H2,2H3,(H,27,31)(H2,26,28,29,30);2-7,10-12H,1,8-9H2,(H,24,28)(H2,23,25,26,27).
What are the key properties of N-[3-[[5-cyano-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[3-[[5-cyano-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 1787.76 g/mol, XLogP of 17.96, 37 rotatable bonds, 11 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-cyano-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 161047828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).