2-anilino-N-cyclopropyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-[[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;2-anilino-N-phenyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-[3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C132H123F4N33O11 — CID 162135920

IUPAC2-anilino-N-cyclopropyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-[[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;2-anilino-N-phenyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-[3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)N(C)Cc1ccc(Nc2nc(Nc3ccccc3)ncc2C)cc1.C=CC(=O)N(C)Cc1cccc(Nc2nc(Nc3ccccc3)ncc2C)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC)nc3)ncc2C(F)(F)F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccccc3)ncc2C(=O)NC2CC2)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccccc3)ncc2C(=O)Nc2ccccc2)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(OC)nc3)ncc2F)c1
InChIInChI=1S/C26H22N6O2.C23H22N6O2.2C22H23N5O.C20H17F3N6O2.C19H16FN5O3/c1-2-23(33)28-20-14-9-15-21(16-20)29-24-22(25(34)30-18-10-5-3-6-11-18)17-27-26(32-24)31-19-12-7-4-8-13-19;1-2-20(30)25-17-9-6-10-18(13-17)26-21-19(22(31)27-16-11-12-16)14-24-23(29-21)28-15-7-4-3-5-8-15;1-4-20(28)27(3)15-17-9-8-12-19(13-17)24-21-16(2)14-23-22(26-21)25-18-10-6-5-7-11-18;1-4-20(28)27(3)15-17-10-12-19(13-11-17)24-21-16(2)14-23-22(26-21)25-18-8-6-5-7-9-18;1-3-16(30)26-12-5-4-6-13(9-12)27-18-15(20(21,22)23)11-25-19(29-18)28-14-7-8-17(31-2)24-10-14;1-3-16(26)23-12-5-4-6-14(9-12)28-18-15(20)11-22-19(25-18)24-13-7-8-17(27-2)21-10-13/h2-17H,1H2,(H,28,33)(H,30,34)(H2,27,29,31,32);2-10,13-14,16H,1,11-12H2,(H,25,30)(H,27,31)(H2,24,26,28,29);2*4-14H,1,15H2,2-3H3,(H2,23,24,25,26);3-11H,1H2,2H3,(H,26,30)(H2,25,27,28,29);3-11H,1H2,2H3,(H,23,26)(H,22,24,25)
InChIKeyZJGYZEXTJBUGEY-UHFFFAOYSA-N
MW2423.65 g/mol
LogP26.34
Rot. Bonds44

About 2-anilino-N-cyclopropyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-[[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;2-anilino-N-phenyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-[3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

2-anilino-N-cyclopropyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-[[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;2-anilino-N-phenyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-[3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 162135920) has the molecular formula C132H123F4N33O11 and a molecular weight of 2423.65 g/mol. Its IUPAC name is 2-anilino-N-cyclopropyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-[[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;2-anilino-N-phenyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-[3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound Name2-anilino-N-cyclopropyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-[[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;2-anilino-N-phenyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-[3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID162135920
Molecular FormulaC132H123F4N33O11
Molecular Weight2423.65 g/mol
Exact Mass2422.00
IUPAC Name2-anilino-N-cyclopropyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-[[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;2-anilino-N-phenyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-[3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)N(C)Cc1ccc(Nc2nc(Nc3ccccc3)ncc2C)cc1.C=CC(=O)N(C)Cc1cccc(Nc2nc(Nc3ccccc3)ncc2C)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC)nc3)ncc2C(F)(F)F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccccc3)ncc2C(=O)NC2CC2)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccccc3)ncc2C(=O)Nc2ccccc2)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(OC)nc3)ncc2F)c1
InChIInChI=1S/C26H22N6O2.C23H22N6O2.2C22H23N5O.C20H17F3N6O2.C19H16FN5O3/c1-2-23(33)28-20-14-9-15-21(16-20)29-24-22(25(34)30-18-10-5-3-6-11-18)17-27-26(32-24)31-19-12-7-4-8-13-19;1-2-20(30)25-17-9-6-10-18(13-17)26-21-19(22(31)27-16-11-12-16)14-24-23(29-21)28-15-7-4-3-5-8-15;1-4-20(28)27(3)15-17-9-8-12-19(13-17)24-21-16(2)14-23-22(26-21)25-18-10-6-5-7-11-18;1-4-20(28)27(3)15-17-10-12-19(13-11-17)24-21-16(2)14-23-22(26-21)25-18-8-6-5-7-9-18;1-3-16(30)26-12-5-4-6-13(9-12)27-18-15(20(21,22)23)11-25-19(29-18)28-14-7-8-17(31-2)24-10-14;1-3-16(26)23-12-5-4-6-14(9-12)28-18-15(20)11-22-19(25-18)24-13-7-8-17(27-2)21-10-13/h2-17H,1H2,(H,28,33)(H,30,34)(H2,27,29,31,32);2-10,13-14,16H,1,11-12H2,(H,25,30)(H,27,31)(H2,24,26,28,29);2*4-14H,1,15H2,2-3H3,(H2,23,24,25,26);3-11H,1H2,2H3,(H,26,30)(H2,25,27,28,29);3-11H,1H2,2H3,(H,23,26)(H,22,24,25)
InChIKeyZJGYZEXTJBUGEY-UHFFFAOYSA-N
XLogP26.34
TPSA555.70 Ų
H-Bond Donors17
H-Bond Acceptors36
Rotatable Bonds44
Heavy Atoms180
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002423.65
LogP ≤ 526.34
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

Analyze 2-anilino-N-cyclopropyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-[[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;2-anilino-N-phenyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-[3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-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 2-anilino-N-cyclopropyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-[[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;2-anilino-N-phenyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-[3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of 2-anilino-N-cyclopropyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-[[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;2-anilino-N-phenyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-[3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 162135920) is 2-anilino-N-cyclopropyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-[[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;2-anilino-N-phenyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-[3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for 2-anilino-N-cyclopropyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-[[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;2-anilino-N-phenyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-[3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for 2-anilino-N-cyclopropyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-[[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;2-anilino-N-phenyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-[3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)N(C)Cc1ccc(Nc2nc(Nc3ccccc3)ncc2C)cc1.C=CC(=O)N(C)Cc1cccc(Nc2nc(Nc3ccccc3)ncc2C)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC)nc3)ncc2C(F)(F)F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccccc3)ncc2C(=O)NC2CC2)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccccc3)ncc2C(=O)Nc2ccccc2)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(OC)nc3)ncc2F)c1.
What is the InChIKey of 2-anilino-N-cyclopropyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-[[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;2-anilino-N-phenyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-[3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is ZJGYZEXTJBUGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O2.C23H22N6O2.2C22H23N5O.C20H17F3N6O2.C19H16FN5O3/c1-2-23(33)28-20-14-9-15-21(16-20)29-24-22(25(34)30-18-10-5-3-6-11-18)17-27-26(32-24)31-19-12-7-4-8-13-19;1-2-20(30)25-17-9-6-10-18(13-17)26-21-19(22(31)27-16-11-12-16)14-24-23(29-21)28-15-7-4-3-5-8-15;1-4-20(28)27(3)15-17-9-8-12-19(13-17)24-21-16(2)14-23-22(26-21)25-18-10-6-5-7-11-18;1-4-20(28)27(3)15-17-10-12-19(13-11-17)24-21-16(2)14-23-22(26-21)25-18-8-6-5-7-9-18;1-3-16(30)26-12-5-4-6-13(9-12)27-18-15(20(21,22)23)11-25-19(29-18)28-14-7-8-17(31-2)24-10-14;1-3-16(26)23-12-5-4-6-14(9-12)28-18-15(20)11-22-19(25-18)24-13-7-8-17(27-2)21-10-13/h2-17H,1H2,(H,28,33)(H,30,34)(H2,27,29,31,32);2-10,13-14,16H,1,11-12H2,(H,25,30)(H,27,31)(H2,24,26,28,29);2*4-14H,1,15H2,2-3H3,(H2,23,24,25,26);3-11H,1H2,2H3,(H,26,30)(H2,25,27,28,29);3-11H,1H2,2H3,(H,23,26)(H,22,24,25).
What are the key properties of 2-anilino-N-cyclopropyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-[[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;2-anilino-N-phenyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-[3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
2-anilino-N-cyclopropyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-[[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;2-anilino-N-phenyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-[3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 2423.65 g/mol, XLogP of 26.34, 44 rotatable bonds, 17 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-N-cyclopropyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-[[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;2-anilino-N-phenyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-[3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 162135920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).