1-[5-chloro-2-[[5-chloro-2-[(2-chloro-6-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-chloro-6-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-chloro-6-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-chloro-6-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-methoxy-5-methyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-methoxy-5-methyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one

C126H115Cl11N30O14 — CID 158081958

About 1-[5-chloro-2-[[5-chloro-2-[(2-chloro-6-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-chloro-6-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-chloro-6-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-chloro-6-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-methoxy-5-methyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-methoxy-5-methyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one

1-[5-chloro-2-[[5-chloro-2-[(2-chloro-6-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-chloro-6-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-chloro-6-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-chloro-6-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-methoxy-5-methyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-methoxy-5-methyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one (PubChem CID 158081958) has the molecular formula C126H115Cl11N30O14 and a molecular weight of 2663.48 g/mol. Its IUPAC name is 1-[5-chloro-2-[[5-chloro-2-[(2-chloro-6-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-chloro-6-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-chloro-6-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-chloro-6-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-methoxy-5-methyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-methoxy-5-methyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one.

Molecular Properties

• Compound Name: 1-[5-chloro-2-[[5-chloro-2-[(2-chloro-6-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-chloro-6-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-chloro-6-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-chloro-6-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-methoxy-5-methyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-methoxy-5-methyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one
• PubChem CID: 158081958
• Molecular Formula: C126H115Cl11N30O14
• Molecular Weight: 2663.48 g/mol
• Exact Mass: 2656.58
• IUPAC Name: 1-[5-chloro-2-[[5-chloro-2-[(2-chloro-6-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-chloro-6-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-chloro-6-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-chloro-6-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-methoxy-5-methyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-methoxy-5-methyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one
• SMILES: C=CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2cc(Cl)nc(OC)c2)ncc1Cl.C=CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2cc(OC)ncc2C)ncc1Cl.C=CC(=O)Cc1cc(Cl)ccc1Nc1nc(Nc2cc(Cl)nc(OC)c2)ncc1Cl.C=CC(=O)Cc1cc(OC)ccc1Nc1nc(Nc2cc(Cl)nc(OC)c2)ncc1Cl.C=CC(=O)Cc1cc(OC)ccc1Nc1nc(Nc2cc(OC)ncc2C)ncc1Cl.C=CC(=O)Cc1ccccc1Nc1nc(Nc2cc(Cl)nc(OC)c2)ncc1Cl
• InChI: InChI=1S/C22H22ClN5O3.C22H22ClN5O2.C21H19Cl2N5O3.C21H19Cl2N5O2.C20H16Cl3N5O2.C20H17Cl2N5O2/c1-5-15(29)8-14-9-16(30-3)6-7-18(14)26-21-17(23)12-25-22(28-21)27-19-10-20(31-4)24-11-13(19)2;1-5-16(29)9-15-8-13(2)6-7-18(15)26-21-17(23)12-25-22(28-21)27-19-10-20(30-4)24-11-14(19)3;1-4-14(29)7-12-8-15(30-2)5-6-17(12)26-20-16(22)11-24-21(28-20)25-13-9-18(23)27-19(10-13)31-3;1-4-15(29)8-13-7-12(2)5-6-17(13)26-20-16(22)11-24-21(28-20)25-14-9-18(23)27-19(10-14)30-3;1-3-14(29)7-11-6-12(21)4-5-16(11)26-19-15(22)10-24-20(28-19)25-13-8-17(23)27-18(9-13)30-2;1-3-14(28)8-12-6-4-5-7-16(12)25-19-15(21)11-23-20(27-19)24-13-9-17(22)26-18(10-13)29-2/h5-7,9-12H,1,8H2,2-4H3,(H2,24,25,26,27,28);5-8,10-12H,1,9H2,2-4H3,(H2,24,25,26,27,28);4-6,8-11H,1,7H2,2-3H3,(H2,24,25,26,27,28);4-7,9-11H,1,8H2,2-3H3,(H2,24,25,26,27,28);3-6,8-10H,1,7H2,2H3,(H2,24,25,26,27,28);3-7,9-11H,1,8H2,2H3,(H2,23,24,25,26,27)
• InChIKey: FNBGOVDGHATBKR-UHFFFAOYSA-N
• XLogP: 30.43
• TPSA: 552.64 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 44
• Rotatable Bonds: 50
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2663.48
LogP ≤ 5	30.43
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[5-chloro-2-[[5-chloro-2-[(2-chloro-6-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-chloro-6-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-chloro-6-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-chloro-6-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-methoxy-5-methyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-methoxy-5-methyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one (CID 158081958) is 1-[5-chloro-2-[[5-chloro-2-[(2-chloro-6-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-chloro-6-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-chloro-6-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-chloro-6-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-methoxy-5-methyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-methoxy-5-methyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one.

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

The canonical SMILES for 1-[5-chloro-2-[[5-chloro-2-[(2-chloro-6-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-chloro-6-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-chloro-6-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-chloro-6-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-methoxy-5-methyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-methoxy-5-methyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one is C=CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2cc(Cl)nc(OC)c2)ncc1Cl.C=CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2cc(OC)ncc2C)ncc1Cl.C=CC(=O)Cc1cc(Cl)ccc1Nc1nc(Nc2cc(Cl)nc(OC)c2)ncc1Cl.C=CC(=O)Cc1cc(OC)ccc1Nc1nc(Nc2cc(Cl)nc(OC)c2)ncc1Cl.C=CC(=O)Cc1cc(OC)ccc1Nc1nc(Nc2cc(OC)ncc2C)ncc1Cl.C=CC(=O)Cc1ccccc1Nc1nc(Nc2cc(Cl)nc(OC)c2)ncc1Cl.

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

The InChIKey is FNBGOVDGHATBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O3.C22H22ClN5O2.C21H19Cl2N5O3.C21H19Cl2N5O2.C20H16Cl3N5O2.C20H17Cl2N5O2/c1-5-15(29)8-14-9-16(30-3)6-7-18(14)26-21-17(23)12-25-22(28-21)27-19-10-20(31-4)24-11-13(19)2;1-5-16(29)9-15-8-13(2)6-7-18(15)26-21-17(23)12-25-22(28-21)27-19-10-20(30-4)24-11-14(19)3;1-4-14(29)7-12-8-15(30-2)5-6-17(12)26-20-16(22)11-24-21(28-20)25-13-9-18(23)27-19(10-13)31-3;1-4-15(29)8-13-7-12(2)5-6-17(13)26-20-16(22)11-24-21(28-20)25-14-9-18(23)27-19(10-14)30-3;1-3-14(29)7-11-6-12(21)4-5-16(11)26-19-15(22)10-24-20(28-19)25-13-8-17(23)27-18(9-13)30-2;1-3-14(28)8-12-6-4-5-7-16(12)25-19-15(21)11-23-20(27-19)24-13-9-17(22)26-18(10-13)29-2/h5-7,9-12H,1,8H2,2-4H3,(H2,24,25,26,27,28);5-8,10-12H,1,9H2,2-4H3,(H2,24,25,26,27,28);4-6,8-11H,1,7H2,2-3H3,(H2,24,25,26,27,28);4-7,9-11H,1,8H2,2-3H3,(H2,24,25,26,27,28);3-6,8-10H,1,7H2,2H3,(H2,24,25,26,27,28);3-7,9-11H,1,8H2,2H3,(H2,23,24,25,26,27).

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

1-[5-chloro-2-[[5-chloro-2-[(2-chloro-6-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-chloro-6-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-chloro-6-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-chloro-6-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-methoxy-5-methyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-methoxy-5-methyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one has a molecular weight of 2663.48 g/mol, XLogP of 30.43, 50 rotatable bonds, 12 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-chloro-2-[[5-chloro-2-[(2-chloro-6-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-chloro-6-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-chloro-6-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-chloro-6-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-methoxy-5-methyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-methoxy-5-methyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one is sourced from PubChem (CID 158081958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).