1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-chloropyrimidin-4-yl]amino]-5-methoxyphenyl]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-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-[2-[[5-methyl-2-[[2-(methylamino)-4-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one

C119H127ClF4N30O11 — CID 157121267

About 1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-chloropyrimidin-4-yl]amino]-5-methoxyphenyl]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-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-[2-[[5-methyl-2-[[2-(methylamino)-4-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one

1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-chloropyrimidin-4-yl]amino]-5-methoxyphenyl]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-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-[2-[[5-methyl-2-[[2-(methylamino)-4-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one (PubChem CID 157121267) has the molecular formula C119H127ClF4N30O11 and a molecular weight of 2264.97 g/mol. Its IUPAC name is 1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-chloropyrimidin-4-yl]amino]-5-methoxyphenyl]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-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-[2-[[5-methyl-2-[[2-(methylamino)-4-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one.

Molecular Properties

• Compound Name: 1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-chloropyrimidin-4-yl]amino]-5-methoxyphenyl]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-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-[2-[[5-methyl-2-[[2-(methylamino)-4-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one
• PubChem CID: 157121267
• Molecular Formula: C119H127ClF4N30O11
• Molecular Weight: 2264.97 g/mol
• Exact Mass: 2262.99
• IUPAC Name: 1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-chloropyrimidin-4-yl]amino]-5-methoxyphenyl]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-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-[2-[[5-methyl-2-[[2-(methylamino)-4-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one
• SMILES: C=CC(=O)Cc1cc(C(F)(F)F)ccc1Nc1nc(Nc2cc(OC)ncc2C)ncc1C.C=CC(=O)Cc1cc(F)ccc1Nc1nc(Nc2cc(OC)ncc2C)ncc1C.C=CC(=O)Cc1cc(OC)ccc1Nc1nc(Nc2cc(OC)nc(N3CCN(C(C)=O)CC3)c2)ncc1Cl.C=CC(=O)Cc1ccccc1Nc1nc(Nc2cc(OC)nc(N3CCN(C)CC3)c2)ncc1C.C=CC(=O)Cc1ccccc1Nc1nc(Nc2ccnc(NC)c2)ncc1C
• InChI: InChI=1S/C27H30ClN7O4.C26H31N7O2.C23H22F3N5O2.C22H22FN5O2.C21H22N6O/c1-5-20(37)12-18-13-21(38-3)6-7-23(18)31-26-22(28)16-29-27(33-26)30-19-14-24(32-25(15-19)39-4)35-10-8-34(9-11-35)17(2)36;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;1-4-17(28)11-15-7-5-6-8-18(15)26-20-14(2)13-24-21(27-20)25-16-9-10-23-19(12-16)22-3/h5-7,13-16H,1,8-12H2,2-4H3,(H2,29,30,31,32,33);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);4-10,12-13H,1,11H2,2-3H3,(H3,22,23,24,25,26,27)
• InChIKey: AHZQXUPJHWIFEI-UHFFFAOYSA-N
• XLogP: 21.45
• TPSA: 487.21 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 40
• Rotatable Bonds: 43
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2264.97
LogP ≤ 5	21.45
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-chloropyrimidin-4-yl]amino]-5-methoxyphenyl]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-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-[2-[[5-methyl-2-[[2-(methylamino)-4-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one?

The IUPAC name of 1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-chloropyrimidin-4-yl]amino]-5-methoxyphenyl]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-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-[2-[[5-methyl-2-[[2-(methylamino)-4-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one (CID 157121267) is 1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-chloropyrimidin-4-yl]amino]-5-methoxyphenyl]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-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-[2-[[5-methyl-2-[[2-(methylamino)-4-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one.

What is the SMILES notation for 1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-chloropyrimidin-4-yl]amino]-5-methoxyphenyl]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-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-[2-[[5-methyl-2-[[2-(methylamino)-4-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one?

The canonical SMILES for 1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-chloropyrimidin-4-yl]amino]-5-methoxyphenyl]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-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-[2-[[5-methyl-2-[[2-(methylamino)-4-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one is C=CC(=O)Cc1cc(C(F)(F)F)ccc1Nc1nc(Nc2cc(OC)ncc2C)ncc1C.C=CC(=O)Cc1cc(F)ccc1Nc1nc(Nc2cc(OC)ncc2C)ncc1C.C=CC(=O)Cc1cc(OC)ccc1Nc1nc(Nc2cc(OC)nc(N3CCN(C(C)=O)CC3)c2)ncc1Cl.C=CC(=O)Cc1ccccc1Nc1nc(Nc2cc(OC)nc(N3CCN(C)CC3)c2)ncc1C.C=CC(=O)Cc1ccccc1Nc1nc(Nc2ccnc(NC)c2)ncc1C.

What is the InChIKey of 1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-chloropyrimidin-4-yl]amino]-5-methoxyphenyl]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-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-[2-[[5-methyl-2-[[2-(methylamino)-4-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one?

The InChIKey is AHZQXUPJHWIFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN7O4.C26H31N7O2.C23H22F3N5O2.C22H22FN5O2.C21H22N6O/c1-5-20(37)12-18-13-21(38-3)6-7-23(18)31-26-22(28)16-29-27(33-26)30-19-14-24(32-25(15-19)39-4)35-10-8-34(9-11-35)17(2)36;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;1-4-17(28)11-15-7-5-6-8-18(15)26-20-14(2)13-24-21(27-20)25-16-9-10-23-19(12-16)22-3/h5-7,13-16H,1,8-12H2,2-4H3,(H2,29,30,31,32,33);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);4-10,12-13H,1,11H2,2-3H3,(H3,22,23,24,25,26,27).

What are the key properties of 1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-chloropyrimidin-4-yl]amino]-5-methoxyphenyl]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-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-[2-[[5-methyl-2-[[2-(methylamino)-4-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one?

1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-chloropyrimidin-4-yl]amino]-5-methoxyphenyl]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-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-[2-[[5-methyl-2-[[2-(methylamino)-4-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one has a molecular weight of 2264.97 g/mol, XLogP of 21.45, 43 rotatable bonds, 11 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-chloropyrimidin-4-yl]amino]-5-methoxyphenyl]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-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-[2-[[5-methyl-2-[[2-(methylamino)-4-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one is sourced from PubChem (CID 157121267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).