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-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-chloropyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[[2-methoxy-6-(2-methoxyethylamino)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-6-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]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

C123H137Cl2N31O13 — CID 160956718

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-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-chloropyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[[2-methoxy-6-(2-methoxyethylamino)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-6-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]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-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-chloropyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[[2-methoxy-6-(2-methoxyethylamino)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-6-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]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 160956718) has the molecular formula C123H137Cl2N31O13 and a molecular weight of 2328.56 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-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-chloropyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[[2-methoxy-6-(2-methoxyethylamino)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-6-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]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-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-chloropyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[[2-methoxy-6-(2-methoxyethylamino)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-6-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]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: 160956718
• Molecular Formula: C123H137Cl2N31O13
• Molecular Weight: 2328.56 g/mol
• Exact Mass: 2326.04
• 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-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-chloropyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[[2-methoxy-6-(2-methoxyethylamino)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-6-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]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)ccc1Nc1nc(Nc2cc(C)nc(OC)c2)ncc1C.C=CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2cc(NCCOC)nc(OC)c2)ncc1C.C=CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2cc(OC)nc(N3CCN(C(C)=O)CC3)c2)ncc1Cl.C=CC(=O)Cc1cc(OC)ccc1Nc1nc(Nc2cc(OC)nc(N3CCN(C(C)=O)CC3)c2)ncc1Cl.C=CC(=O)Cc1ccccc1Nc1nc(Nc2ccnc(NC)c2)ncc1C
• InChI: InChI=1S/C27H30ClN7O4.C27H30ClN7O3.C25H30N6O3.C23H25N5O2.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(37)13-19-12-17(2)6-7-23(19)31-26-22(28)16-29-27(33-26)30-20-14-24(32-25(15-20)38-4)35-10-8-34(9-11-35)18(3)36;1-6-20(32)12-18-11-16(2)7-8-21(18)29-24-17(3)15-27-25(31-24)28-19-13-22(26-9-10-33-4)30-23(14-19)34-5;1-6-19(29)11-17-9-14(2)7-8-20(17)27-22-15(3)13-24-23(28-22)26-18-10-16(4)25-21(12-18)30-5;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);5-7,12,14-16H,1,8-11,13H2,2-4H3,(H2,29,30,31,32,33);6-8,11,13-15H,1,9-10,12H2,2-5H3,(H3,26,27,28,29,30,31);6-10,12-13H,1,11H2,2-5H3,(H2,24,25,26,27,28);4-10,12-13H,1,11H2,2-3H3,(H3,22,23,24,25,26,27)
• InChIKey: SWMFQAOFDBODQR-UHFFFAOYSA-N
• XLogP: 21.23
• TPSA: 525.54 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 42
• Rotatable Bonds: 47
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2328.56
LogP ≤ 5	21.23
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-chloropyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[[2-methoxy-6-(2-methoxyethylamino)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-6-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]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-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-chloropyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[[2-methoxy-6-(2-methoxyethylamino)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-6-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]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 160956718) 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-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-chloropyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[[2-methoxy-6-(2-methoxyethylamino)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-6-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]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-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-chloropyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[[2-methoxy-6-(2-methoxyethylamino)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-6-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]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-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-chloropyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[[2-methoxy-6-(2-methoxyethylamino)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-6-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]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)ccc1Nc1nc(Nc2cc(C)nc(OC)c2)ncc1C.C=CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2cc(NCCOC)nc(OC)c2)ncc1C.C=CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2cc(OC)nc(N3CCN(C(C)=O)CC3)c2)ncc1Cl.C=CC(=O)Cc1cc(OC)ccc1Nc1nc(Nc2cc(OC)nc(N3CCN(C(C)=O)CC3)c2)ncc1Cl.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-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-chloropyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[[2-methoxy-6-(2-methoxyethylamino)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-6-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]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 SWMFQAOFDBODQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN7O4.C27H30ClN7O3.C25H30N6O3.C23H25N5O2.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(37)13-19-12-17(2)6-7-23(19)31-26-22(28)16-29-27(33-26)30-20-14-24(32-25(15-20)38-4)35-10-8-34(9-11-35)18(3)36;1-6-20(32)12-18-11-16(2)7-8-21(18)29-24-17(3)15-27-25(31-24)28-19-13-22(26-9-10-33-4)30-23(14-19)34-5;1-6-19(29)11-17-9-14(2)7-8-20(17)27-22-15(3)13-24-23(28-22)26-18-10-16(4)25-21(12-18)30-5;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);5-7,12,14-16H,1,8-11,13H2,2-4H3,(H2,29,30,31,32,33);6-8,11,13-15H,1,9-10,12H2,2-5H3,(H3,26,27,28,29,30,31);6-10,12-13H,1,11H2,2-5H3,(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-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-chloropyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[[2-methoxy-6-(2-methoxyethylamino)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-6-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]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-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-chloropyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[[2-methoxy-6-(2-methoxyethylamino)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-6-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]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 2328.56 g/mol, XLogP of 21.23, 47 rotatable bonds, 12 hydrogen bond donors, and 42 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-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-chloropyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[[2-methoxy-6-(2-methoxyethylamino)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-6-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]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 160956718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).