N-[3-[[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C94H96F3N21O12S — CID 157278136

IUPACN-[3-[[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2C2CC2)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(CO)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCCN4CCCC4=O)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCCS(C)(=O)=O)c3)ncc2F)c1
InChIInChI=1S/C26H27FN6O3.C25H27N5O3.C23H24FN5O4S.C20H18FN5O2/c1-2-23(34)29-18-7-3-8-19(15-18)30-25-22(27)17-28-26(32-25)31-20-9-4-10-21(16-20)36-14-6-13-33-12-5-11-24(33)35;1-3-23(31)27-19-5-4-6-20(15-19)28-24-22(17-7-8-17)16-26-25(30-24)29-18-9-11-21(12-10-18)33-14-13-32-2;1-3-21(30)26-16-7-4-8-17(13-16)27-22-20(24)15-25-23(29-22)28-18-9-5-10-19(14-18)33-11-6-12-34(2,31)32;1-2-18(28)23-15-7-4-8-16(10-15)24-19-17(21)11-22-20(26-19)25-14-6-3-5-13(9-14)12-27/h2-4,7-10,15-17H,1,5-6,11-14H2,(H,29,34)(H2,28,30,31,32);3-6,9-12,15-17H,1,7-8,13-14H2,2H3,(H,27,31)(H2,26,28,29,30);3-5,7-10,13-15H,1,6,11-12H2,2H3,(H,26,30)(H2,25,27,28,29);2-11,27H,1,12H2,(H,23,28)(H2,22,24,25,26)
InChIKeyAZIOPHFHYJSARL-UHFFFAOYSA-N
MW1801.00 g/mol
LogP17.37
Rot. Bonds40

About N-[3-[[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 157278136) has the molecular formula C94H96F3N21O12S and a molecular weight of 1801.00 g/mol. Its IUPAC name is N-[3-[[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID157278136
Molecular FormulaC94H96F3N21O12S
Molecular Weight1801.00 g/mol
Exact Mass1799.72
IUPAC NameN-[3-[[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2C2CC2)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(CO)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCCN4CCCC4=O)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCCS(C)(=O)=O)c3)ncc2F)c1
InChIInChI=1S/C26H27FN6O3.C25H27N5O3.C23H24FN5O4S.C20H18FN5O2/c1-2-23(34)29-18-7-3-8-19(15-18)30-25-22(27)17-28-26(32-25)31-20-9-4-10-21(16-20)36-14-6-13-33-12-5-11-24(33)35;1-3-23(31)27-19-5-4-6-20(15-19)28-24-22(17-7-8-17)16-26-25(30-24)29-18-9-11-21(12-10-18)33-14-13-32-2;1-3-21(30)26-16-7-4-8-17(13-16)27-22-20(24)15-25-23(29-22)28-18-9-5-10-19(14-18)33-11-6-12-34(2,31)32;1-2-18(28)23-15-7-4-8-16(10-15)24-19-17(21)11-22-20(26-19)25-14-6-3-5-13(9-14)12-27/h2-4,7-10,15-17H,1,5-6,11-14H2,(H,29,34)(H2,28,30,31,32);3-6,9-12,15-17H,1,7-8,13-14H2,2H3,(H,27,31)(H2,26,28,29,30);3-5,7-10,13-15H,1,6,11-12H2,2H3,(H,26,30)(H2,25,27,28,29);2-11,27H,1,12H2,(H,23,28)(H2,22,24,25,26)
InChIKeyAZIOPHFHYJSARL-UHFFFAOYSA-N
XLogP17.37
TPSA427.36 Ų
H-Bond Donors13
H-Bond Acceptors28
Rotatable Bonds40
Heavy Atoms131
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001801.00
LogP ≤ 517.37
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1028

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-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[3-(2-oxopyrrolidin-1-yl)propoxy]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-[[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 157278136) is N-[3-[[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2C2CC2)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(CO)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCCN4CCCC4=O)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCCS(C)(=O)=O)c3)ncc2F)c1.
What is the InChIKey of N-[3-[[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is AZIOPHFHYJSARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O3.C25H27N5O3.C23H24FN5O4S.C20H18FN5O2/c1-2-23(34)29-18-7-3-8-19(15-18)30-25-22(27)17-28-26(32-25)31-20-9-4-10-21(16-20)36-14-6-13-33-12-5-11-24(33)35;1-3-23(31)27-19-5-4-6-20(15-19)28-24-22(17-7-8-17)16-26-25(30-24)29-18-9-11-21(12-10-18)33-14-13-32-2;1-3-21(30)26-16-7-4-8-17(13-16)27-22-20(24)15-25-23(29-22)28-18-9-5-10-19(14-18)33-11-6-12-34(2,31)32;1-2-18(28)23-15-7-4-8-16(10-15)24-19-17(21)11-22-20(26-19)25-14-6-3-5-13(9-14)12-27/h2-4,7-10,15-17H,1,5-6,11-14H2,(H,29,34)(H2,28,30,31,32);3-6,9-12,15-17H,1,7-8,13-14H2,2H3,(H,27,31)(H2,26,28,29,30);3-5,7-10,13-15H,1,6,11-12H2,2H3,(H,26,30)(H2,25,27,28,29);2-11,27H,1,12H2,(H,23,28)(H2,22,24,25,26).
What are the key properties of N-[3-[[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[3-[[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 1801.00 g/mol, XLogP of 17.37, 40 rotatable bonds, 13 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 157278136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).