2-[[4-[4-[2-[[6-methyl-4-[6-methyl-2-[[4-[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-3-pyridinyl]-2-pyridinyl]amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]oxy]acetonitrile

C47H41N11OS2 — CID 123547968

About 2-[[4-[4-[2-[[6-methyl-4-[6-methyl-2-[[4-[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-3-pyridinyl]-2-pyridinyl]amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]oxy]acetonitrile

2-[[4-[4-[2-[[6-methyl-4-[6-methyl-2-[[4-[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-3-pyridinyl]-2-pyridinyl]amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]oxy]acetonitrile (PubChem CID 123547968) has the molecular formula C47H41N11OS2 and a molecular weight of 840.06 g/mol. Its IUPAC name is 2-[[4-[4-[2-[[6-methyl-4-[6-methyl-2-[[4-[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-3-pyridinyl]-2-pyridinyl]amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]oxy]acetonitrile.

Molecular Properties

• Compound Name: 2-[[4-[4-[2-[[6-methyl-4-[6-methyl-2-[[4-[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-3-pyridinyl]-2-pyridinyl]amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]oxy]acetonitrile
• PubChem CID: 123547968
• Molecular Formula: C47H41N11OS2
• Molecular Weight: 840.06 g/mol
• Exact Mass: 839.29
• IUPAC Name: 2-[[4-[4-[2-[[6-methyl-4-[6-methyl-2-[[4-[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-3-pyridinyl]-2-pyridinyl]amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]oxy]acetonitrile
• SMILES: Cc1cc(-c2ccc(C)nc2Nc2nc(-c3ccc(-c4ccnc(N5CCN(C)CC5)c4)cc3)cs2)cc(Nc2nc(-c3ccc(-c4ccnc(OCC#N)c4)cc3)cs2)n1
• InChI: InChI=1S/C47H41N11OS2/c1-30-4-13-39(45(52-30)56-47-54-41(29-61-47)35-9-5-32(6-10-35)36-14-17-49-43(26-36)58-21-19-57(3)20-22-58)38-24-31(2)51-42(25-38)55-46-53-40(28-60-46)34-11-7-33(8-12-34)37-15-18-50-44(27-37)59-23-16-48/h4-15,17-18,24-29H,19-23H2,1-3H3,(H,51,53,55)(H,52,54,56)
• InChIKey: MVSPPJLPCTYLEH-UHFFFAOYSA-N
• XLogP: 10.27
• TPSA: 140.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	840.06
LogP ≤ 5	10.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[2-[[6-methyl-4-[6-methyl-2-[[4-[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-3-pyridinyl]-2-pyridinyl]amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]oxy]acetonitrile?

The IUPAC name of 2-[[4-[4-[2-[[6-methyl-4-[6-methyl-2-[[4-[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-3-pyridinyl]-2-pyridinyl]amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]oxy]acetonitrile (CID 123547968) is 2-[[4-[4-[2-[[6-methyl-4-[6-methyl-2-[[4-[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-3-pyridinyl]-2-pyridinyl]amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]oxy]acetonitrile.

What is the SMILES notation for 2-[[4-[4-[2-[[6-methyl-4-[6-methyl-2-[[4-[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-3-pyridinyl]-2-pyridinyl]amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]oxy]acetonitrile?

The canonical SMILES for 2-[[4-[4-[2-[[6-methyl-4-[6-methyl-2-[[4-[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-3-pyridinyl]-2-pyridinyl]amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]oxy]acetonitrile is Cc1cc(-c2ccc(C)nc2Nc2nc(-c3ccc(-c4ccnc(N5CCN(C)CC5)c4)cc3)cs2)cc(Nc2nc(-c3ccc(-c4ccnc(OCC#N)c4)cc3)cs2)n1.

What is the InChIKey of 2-[[4-[4-[2-[[6-methyl-4-[6-methyl-2-[[4-[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-3-pyridinyl]-2-pyridinyl]amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]oxy]acetonitrile?

The InChIKey is MVSPPJLPCTYLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H41N11OS2/c1-30-4-13-39(45(52-30)56-47-54-41(29-61-47)35-9-5-32(6-10-35)36-14-17-49-43(26-36)58-21-19-57(3)20-22-58)38-24-31(2)51-42(25-38)55-46-53-40(28-60-46)34-11-7-33(8-12-34)37-15-18-50-44(27-37)59-23-16-48/h4-15,17-18,24-29H,19-23H2,1-3H3,(H,51,53,55)(H,52,54,56).

What are the key properties of 2-[[4-[4-[2-[[6-methyl-4-[6-methyl-2-[[4-[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-3-pyridinyl]-2-pyridinyl]amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]oxy]acetonitrile?

2-[[4-[4-[2-[[6-methyl-4-[6-methyl-2-[[4-[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-3-pyridinyl]-2-pyridinyl]amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]oxy]acetonitrile has a molecular weight of 840.06 g/mol, XLogP of 10.27, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-[2-[[6-methyl-4-[6-methyl-2-[[4-[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-3-pyridinyl]-2-pyridinyl]amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]oxy]acetonitrile is sourced from PubChem (CID 123547968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).