1-[5-fluoro-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[[2-[(4-hydroxycyclohexyl)amino]-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[[2-methoxy-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[[2-methoxy-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-(trifluoromethyl)phenyl]but-3-en-2-one

C126H142F4N30O11 — CID 159064650

About 1-[5-fluoro-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[[2-[(4-hydroxycyclohexyl)amino]-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[[2-methoxy-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[[2-methoxy-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-(trifluoromethyl)phenyl]but-3-en-2-one

1-[5-fluoro-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[[2-[(4-hydroxycyclohexyl)amino]-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[[2-methoxy-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[[2-methoxy-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-(trifluoromethyl)phenyl]but-3-en-2-one (PubChem CID 159064650) has the molecular formula C126H142F4N30O11 and a molecular weight of 2328.71 g/mol. Its IUPAC name is 1-[5-fluoro-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[[2-[(4-hydroxycyclohexyl)amino]-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[[2-methoxy-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[[2-methoxy-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-(trifluoromethyl)phenyl]but-3-en-2-one.

Molecular Properties

• Compound Name: 1-[5-fluoro-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[[2-[(4-hydroxycyclohexyl)amino]-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[[2-methoxy-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[[2-methoxy-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-(trifluoromethyl)phenyl]but-3-en-2-one
• PubChem CID: 159064650
• Molecular Formula: C126H142F4N30O11
• Molecular Weight: 2328.71 g/mol
• Exact Mass: 2327.14
• IUPAC Name: 1-[5-fluoro-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[[2-[(4-hydroxycyclohexyl)amino]-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[[2-methoxy-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[[2-methoxy-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-(trifluoromethyl)phenyl]but-3-en-2-one
• SMILES: C=CC(=O)Cc1cc(C(F)(F)F)ccc1Nc1nc(Nc2cc(OC)ncc2C)ncc1C.C=CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2cc(NC3CCC(O)CC3)nc(OC)c2)ncc1C.C=CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2cc(OC)nc(N3CCN(C)CC3)c2)ncc1C.C=CC(=O)Cc1cc(F)ccc1Nc1nc(Nc2cc(OC)ncc2C)ncc1C.C=CC(=O)Cc1ccccc1Nc1nc(Nc2cc(OC)nc(N3CCN(C)CC3)c2)ncc1C
• InChI: InChI=1S/C28H34N6O3.C27H33N7O2.C26H31N7O2.C23H22F3N5O2.C22H22FN5O2/c1-5-22(35)13-19-12-17(2)6-11-24(19)32-27-18(3)16-29-28(34-27)31-21-14-25(33-26(15-21)37-4)30-20-7-9-23(36)10-8-20;1-6-22(35)14-20-13-18(2)7-8-23(20)30-26-19(3)17-28-27(32-26)29-21-15-24(31-25(16-21)36-5)34-11-9-33(4)10-12-34;1-5-21(34)14-19-8-6-7-9-22(19)29-25-18(2)17-27-26(31-25)28-20-15-23(30-24(16-20)35-4)33-12-10-32(3)11-13-33;1-5-17(32)9-15-8-16(23(24,25)26)6-7-18(15)29-21-14(3)12-28-22(31-21)30-19-10-20(33-4)27-11-13(19)2;1-5-17(29)9-15-8-16(23)6-7-18(15)26-21-14(3)12-25-22(28-21)27-19-10-20(30-4)24-11-13(19)2/h5-6,11-12,14-16,20,23,36H,1,7-10,13H2,2-4H3,(H3,29,30,31,32,33,34);6-8,13,15-17H,1,9-12,14H2,2-5H3,(H2,28,29,30,31,32);5-9,15-17H,1,10-14H2,2-4H3,(H2,27,28,29,30,31);5-8,10-12H,1,9H2,2-4H3,(H2,27,28,29,30,31);5-8,10-12H,1,9H2,2-4H3,(H2,24,25,26,27,28)
• InChIKey: JYXBXWTTZFNJEF-UHFFFAOYSA-N
• XLogP: 22.48
• TPSA: 490.37 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 41
• Rotatable Bonds: 44
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2328.71
LogP ≤ 5	22.48
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[[2-[(4-hydroxycyclohexyl)amino]-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[[2-methoxy-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[[2-methoxy-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-(trifluoromethyl)phenyl]but-3-en-2-one?

The IUPAC name of 1-[5-fluoro-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[[2-[(4-hydroxycyclohexyl)amino]-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[[2-methoxy-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[[2-methoxy-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-(trifluoromethyl)phenyl]but-3-en-2-one (CID 159064650) is 1-[5-fluoro-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[[2-[(4-hydroxycyclohexyl)amino]-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[[2-methoxy-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[[2-methoxy-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-(trifluoromethyl)phenyl]but-3-en-2-one.

What is the SMILES notation for 1-[5-fluoro-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[[2-[(4-hydroxycyclohexyl)amino]-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[[2-methoxy-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[[2-methoxy-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-(trifluoromethyl)phenyl]but-3-en-2-one?

The canonical SMILES for 1-[5-fluoro-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[[2-[(4-hydroxycyclohexyl)amino]-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[[2-methoxy-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[[2-methoxy-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-(trifluoromethyl)phenyl]but-3-en-2-one is C=CC(=O)Cc1cc(C(F)(F)F)ccc1Nc1nc(Nc2cc(OC)ncc2C)ncc1C.C=CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2cc(NC3CCC(O)CC3)nc(OC)c2)ncc1C.C=CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2cc(OC)nc(N3CCN(C)CC3)c2)ncc1C.C=CC(=O)Cc1cc(F)ccc1Nc1nc(Nc2cc(OC)ncc2C)ncc1C.C=CC(=O)Cc1ccccc1Nc1nc(Nc2cc(OC)nc(N3CCN(C)CC3)c2)ncc1C.

What is the InChIKey of 1-[5-fluoro-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[[2-[(4-hydroxycyclohexyl)amino]-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[[2-methoxy-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[[2-methoxy-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-(trifluoromethyl)phenyl]but-3-en-2-one?

The InChIKey is JYXBXWTTZFNJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O3.C27H33N7O2.C26H31N7O2.C23H22F3N5O2.C22H22FN5O2/c1-5-22(35)13-19-12-17(2)6-11-24(19)32-27-18(3)16-29-28(34-27)31-21-14-25(33-26(15-21)37-4)30-20-7-9-23(36)10-8-20;1-6-22(35)14-20-13-18(2)7-8-23(20)30-26-19(3)17-28-27(32-26)29-21-15-24(31-25(16-21)36-5)34-11-9-33(4)10-12-34;1-5-21(34)14-19-8-6-7-9-22(19)29-25-18(2)17-27-26(31-25)28-20-15-23(30-24(16-20)35-4)33-12-10-32(3)11-13-33;1-5-17(32)9-15-8-16(23(24,25)26)6-7-18(15)29-21-14(3)12-28-22(31-21)30-19-10-20(33-4)27-11-13(19)2;1-5-17(29)9-15-8-16(23)6-7-18(15)26-21-14(3)12-25-22(28-21)27-19-10-20(30-4)24-11-13(19)2/h5-6,11-12,14-16,20,23,36H,1,7-10,13H2,2-4H3,(H3,29,30,31,32,33,34);6-8,13,15-17H,1,9-12,14H2,2-5H3,(H2,28,29,30,31,32);5-9,15-17H,1,10-14H2,2-4H3,(H2,27,28,29,30,31);5-8,10-12H,1,9H2,2-4H3,(H2,27,28,29,30,31);5-8,10-12H,1,9H2,2-4H3,(H2,24,25,26,27,28).

What are the key properties of 1-[5-fluoro-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[[2-[(4-hydroxycyclohexyl)amino]-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[[2-methoxy-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[[2-methoxy-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-(trifluoromethyl)phenyl]but-3-en-2-one?

1-[5-fluoro-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[[2-[(4-hydroxycyclohexyl)amino]-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[[2-methoxy-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[[2-methoxy-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-(trifluoromethyl)phenyl]but-3-en-2-one has a molecular weight of 2328.71 g/mol, XLogP of 22.48, 44 rotatable bonds, 12 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-fluoro-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[[2-[(4-hydroxycyclohexyl)amino]-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[[2-methoxy-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[[2-methoxy-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-(trifluoromethyl)phenyl]but-3-en-2-one is sourced from PubChem (CID 159064650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).