N-[2-chloro-5-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-chloro-5-[[5-fluoro-2-[(6-propan-2-yloxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-[(3R)-3-hydroxypyrrolidin-1-yl]but-2-enamide;3-[[5-fluoro-2-[(2-prop-2-enoyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]benzonitrile

C111H105Cl2F5N28O11 — CID 158575579

IUPACN-[2-chloro-5-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-chloro-5-[[5-fluoro-2-[(6-propan-2-yloxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-[(3R)-3-hydroxypyrrolidin-1-yl]but-2-enamide;3-[[5-fluoro-2-[(2-prop-2-enoyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]benzonitrile
SMILESC=CC(=O)N1Cc2ccc(Nc3ncc(F)c(Nc4cccc(C#N)c4)n3)cc2C1.C=CC(=O)Nc1cc(Nc2nc(Nc3ccc(OC(C)C)nc3)ncc2F)ccc1Cl.C=CC(=O)Nc1cc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)ccc1Cl.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCO)c3)ncc2F)c1.Cc1cccc(Nc2nc(Nc3cccc(NC(=O)/C=C/CN4CC[C@@H](O)C4)c3)ncc2F)c1
InChIInChI=1S/C25H27FN6O2.C22H21ClFN5O3.C22H17FN6O.C21H20ClFN6O2.C21H20FN5O3/c1-17-5-2-6-18(13-17)29-24-22(26)15-27-25(31-24)30-20-8-3-7-19(14-20)28-23(34)9-4-11-32-12-10-21(33)16-32;1-3-20(30)28-19-12-15(6-9-17(19)23)26-21-18(24)13-25-22(29-21)27-14-4-7-16(8-5-14)32-11-10-31-2;1-2-20(30)29-12-15-6-7-18(9-16(15)13-29)27-22-25-11-19(23)21(28-22)26-17-5-3-4-14(8-17)10-24;1-4-18(30)28-17-9-13(5-7-15(17)22)26-20-16(23)11-25-21(29-20)27-14-6-8-19(24-10-14)31-12(2)3;1-2-19(29)24-14-5-3-6-15(11-14)25-20-18(22)13-23-21(27-20)26-16-7-4-8-17(12-16)30-10-9-28/h2-9,13-15,21,33H,10-12,16H2,1H3,(H,28,34)(H2,27,29,30,31);3-9,12-13H,1,10-11H2,2H3,(H,28,30)(H2,25,26,27,29);2-9,11H,1,12-13H2,(H2,25,26,27,28);4-12H,1H2,2-3H3,(H,28,30)(H2,25,26,27,29);2-8,11-13,28H,1,9-10H2,(H,24,29)(H2,23,25,26,27)/b9-4+;;;;/t21-;;;;/m1..../s1
InChIKeyHSPPHFBEZRYVBI-IVDGDLEJSA-N
MW2173.14 g/mol
LogP21.54
Rot. Bonds40

About N-[2-chloro-5-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-chloro-5-[[5-fluoro-2-[(6-propan-2-yloxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-[(3R)-3-hydroxypyrrolidin-1-yl]but-2-enamide;3-[[5-fluoro-2-[(2-prop-2-enoyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]benzonitrile

N-[2-chloro-5-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-chloro-5-[[5-fluoro-2-[(6-propan-2-yloxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-[(3R)-3-hydroxypyrrolidin-1-yl]but-2-enamide;3-[[5-fluoro-2-[(2-prop-2-enoyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]benzonitrile (PubChem CID 158575579) has the molecular formula C111H105Cl2F5N28O11 and a molecular weight of 2173.14 g/mol. Its IUPAC name is N-[2-chloro-5-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-chloro-5-[[5-fluoro-2-[(6-propan-2-yloxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-[(3R)-3-hydroxypyrrolidin-1-yl]but-2-enamide;3-[[5-fluoro-2-[(2-prop-2-enoyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound NameN-[2-chloro-5-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-chloro-5-[[5-fluoro-2-[(6-propan-2-yloxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-[(3R)-3-hydroxypyrrolidin-1-yl]but-2-enamide;3-[[5-fluoro-2-[(2-prop-2-enoyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]benzonitrile
PubChem CID158575579
Molecular FormulaC111H105Cl2F5N28O11
Molecular Weight2173.14 g/mol
Exact Mass2170.78
IUPAC NameN-[2-chloro-5-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-chloro-5-[[5-fluoro-2-[(6-propan-2-yloxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-[(3R)-3-hydroxypyrrolidin-1-yl]but-2-enamide;3-[[5-fluoro-2-[(2-prop-2-enoyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]benzonitrile
SMILESC=CC(=O)N1Cc2ccc(Nc3ncc(F)c(Nc4cccc(C#N)c4)n3)cc2C1.C=CC(=O)Nc1cc(Nc2nc(Nc3ccc(OC(C)C)nc3)ncc2F)ccc1Cl.C=CC(=O)Nc1cc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)ccc1Cl.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCO)c3)ncc2F)c1.Cc1cccc(Nc2nc(Nc3cccc(NC(=O)/C=C/CN4CC[C@@H](O)C4)c3)ncc2F)c1
InChIInChI=1S/C25H27FN6O2.C22H21ClFN5O3.C22H17FN6O.C21H20ClFN6O2.C21H20FN5O3/c1-17-5-2-6-18(13-17)29-24-22(26)15-27-25(31-24)30-20-8-3-7-19(14-20)28-23(34)9-4-11-32-12-10-21(33)16-32;1-3-20(30)28-19-12-15(6-9-17(19)23)26-21-18(24)13-25-22(29-21)27-14-4-7-16(8-5-14)32-11-10-31-2;1-2-20(30)29-12-15-6-7-18(9-16(15)13-29)27-22-25-11-19(23)21(28-22)26-17-5-3-4-14(8-17)10-24;1-4-18(30)28-17-9-13(5-7-15(17)22)26-20-16(23)11-25-21(29-20)27-14-6-8-19(24-10-14)31-12(2)3;1-2-19(29)24-14-5-3-6-15(11-14)25-20-18(22)13-23-21(27-20)26-16-7-4-8-17(12-16)30-10-9-28/h2-9,13-15,21,33H,10-12,16H2,1H3,(H,28,34)(H2,27,29,30,31);3-9,12-13H,1,10-11H2,2H3,(H,28,30)(H2,25,26,27,29);2-9,11H,1,12-13H2,(H2,25,26,27,28);4-12H,1H2,2-3H3,(H,28,30)(H2,25,26,27,29);2-8,11-13,28H,1,9-10H2,(H,24,29)(H2,23,25,26,27)/b9-4+;;;;/t21-;;;;/m1..../s1
InChIKeyHSPPHFBEZRYVBI-IVDGDLEJSA-N
XLogP21.54
TPSA503.21 Ų
H-Bond Donors16
H-Bond Acceptors34
Rotatable Bonds40
Heavy Atoms157
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002173.14
LogP ≤ 521.54
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

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

Analyze N-[2-chloro-5-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-chloro-5-[[5-fluoro-2-[(6-propan-2-yloxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-[(3R)-3-hydroxypyrrolidin-1-yl]but-2-enamide;3-[[5-fluoro-2-[(2-prop-2-enoyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-chloro-5-[[5-fluoro-2-[(6-propan-2-yloxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-[(3R)-3-hydroxypyrrolidin-1-yl]but-2-enamide;3-[[5-fluoro-2-[(2-prop-2-enoyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of N-[2-chloro-5-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-chloro-5-[[5-fluoro-2-[(6-propan-2-yloxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-[(3R)-3-hydroxypyrrolidin-1-yl]but-2-enamide;3-[[5-fluoro-2-[(2-prop-2-enoyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]benzonitrile (CID 158575579) is N-[2-chloro-5-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-chloro-5-[[5-fluoro-2-[(6-propan-2-yloxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-[(3R)-3-hydroxypyrrolidin-1-yl]but-2-enamide;3-[[5-fluoro-2-[(2-prop-2-enoyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for N-[2-chloro-5-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-chloro-5-[[5-fluoro-2-[(6-propan-2-yloxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-[(3R)-3-hydroxypyrrolidin-1-yl]but-2-enamide;3-[[5-fluoro-2-[(2-prop-2-enoyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for N-[2-chloro-5-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-chloro-5-[[5-fluoro-2-[(6-propan-2-yloxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-[(3R)-3-hydroxypyrrolidin-1-yl]but-2-enamide;3-[[5-fluoro-2-[(2-prop-2-enoyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]benzonitrile is C=CC(=O)N1Cc2ccc(Nc3ncc(F)c(Nc4cccc(C#N)c4)n3)cc2C1.C=CC(=O)Nc1cc(Nc2nc(Nc3ccc(OC(C)C)nc3)ncc2F)ccc1Cl.C=CC(=O)Nc1cc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)ccc1Cl.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCO)c3)ncc2F)c1.Cc1cccc(Nc2nc(Nc3cccc(NC(=O)/C=C/CN4CC[C@@H](O)C4)c3)ncc2F)c1.
What is the InChIKey of N-[2-chloro-5-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-chloro-5-[[5-fluoro-2-[(6-propan-2-yloxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-[(3R)-3-hydroxypyrrolidin-1-yl]but-2-enamide;3-[[5-fluoro-2-[(2-prop-2-enoyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is HSPPHFBEZRYVBI-IVDGDLEJSA-N. The full InChI is InChI=1S/C25H27FN6O2.C22H21ClFN5O3.C22H17FN6O.C21H20ClFN6O2.C21H20FN5O3/c1-17-5-2-6-18(13-17)29-24-22(26)15-27-25(31-24)30-20-8-3-7-19(14-20)28-23(34)9-4-11-32-12-10-21(33)16-32;1-3-20(30)28-19-12-15(6-9-17(19)23)26-21-18(24)13-25-22(29-21)27-14-4-7-16(8-5-14)32-11-10-31-2;1-2-20(30)29-12-15-6-7-18(9-16(15)13-29)27-22-25-11-19(23)21(28-22)26-17-5-3-4-14(8-17)10-24;1-4-18(30)28-17-9-13(5-7-15(17)22)26-20-16(23)11-25-21(29-20)27-14-6-8-19(24-10-14)31-12(2)3;1-2-19(29)24-14-5-3-6-15(11-14)25-20-18(22)13-23-21(27-20)26-16-7-4-8-17(12-16)30-10-9-28/h2-9,13-15,21,33H,10-12,16H2,1H3,(H,28,34)(H2,27,29,30,31);3-9,12-13H,1,10-11H2,2H3,(H,28,30)(H2,25,26,27,29);2-9,11H,1,12-13H2,(H2,25,26,27,28);4-12H,1H2,2-3H3,(H,28,30)(H2,25,26,27,29);2-8,11-13,28H,1,9-10H2,(H,24,29)(H2,23,25,26,27)/b9-4+;;;;/t21-;;;;/m1..../s1.
What are the key properties of N-[2-chloro-5-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-chloro-5-[[5-fluoro-2-[(6-propan-2-yloxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-[(3R)-3-hydroxypyrrolidin-1-yl]but-2-enamide;3-[[5-fluoro-2-[(2-prop-2-enoyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]benzonitrile?
N-[2-chloro-5-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-chloro-5-[[5-fluoro-2-[(6-propan-2-yloxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-[(3R)-3-hydroxypyrrolidin-1-yl]but-2-enamide;3-[[5-fluoro-2-[(2-prop-2-enoyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 2173.14 g/mol, XLogP of 21.54, 40 rotatable bonds, 16 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-chloro-5-[[5-fluoro-2-[(6-propan-2-yloxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-[(3R)-3-hydroxypyrrolidin-1-yl]but-2-enamide;3-[[5-fluoro-2-[(2-prop-2-enoyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 158575579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).