1-[2-[[2-[[2-methoxy-6-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one

C26H31N7O4S — CID 148917230

About 1-[2-[[2-[[2-methoxy-6-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one

1-[2-[[2-[[2-methoxy-6-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one (PubChem CID 148917230) has the molecular formula C26H31N7O4S and a molecular weight of 537.65 g/mol. Its IUPAC name is 1-[2-[[2-[[2-methoxy-6-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one.

Molecular Properties

• Compound Name: 1-[2-[[2-[[2-methoxy-6-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one
• PubChem CID: 148917230
• Molecular Formula: C26H31N7O4S
• Molecular Weight: 537.65 g/mol
• Exact Mass: 537.22
• IUPAC Name: 1-[2-[[2-[[2-methoxy-6-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one
• SMILES: C=CC(=O)Cc1ccccc1Nc1nc(Nc2cc(OC)nc(N3CCN(S(C)(=O)=O)CC3)c2)ncc1C
• InChI: InChI=1S/C26H31N7O4S/c1-5-21(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)37-3)32-10-12-33(13-11-32)38(4,35)36/h5-9,15-17H,1,10-14H2,2-4H3,(H2,27,28,29,30,31)
• InChIKey: PJUNJISYFKXFJX-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 129.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.65
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-methoxy-6-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one?

The IUPAC name of 1-[2-[[2-[[2-methoxy-6-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one (CID 148917230) is 1-[2-[[2-[[2-methoxy-6-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one.

What is the SMILES notation for 1-[2-[[2-[[2-methoxy-6-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one?

The canonical SMILES for 1-[2-[[2-[[2-methoxy-6-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one is C=CC(=O)Cc1ccccc1Nc1nc(Nc2cc(OC)nc(N3CCN(S(C)(=O)=O)CC3)c2)ncc1C.

What is the InChIKey of 1-[2-[[2-[[2-methoxy-6-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one?

The InChIKey is PJUNJISYFKXFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O4S/c1-5-21(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)37-3)32-10-12-33(13-11-32)38(4,35)36/h5-9,15-17H,1,10-14H2,2-4H3,(H2,27,28,29,30,31).

What are the key properties of 1-[2-[[2-[[2-methoxy-6-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one?

1-[2-[[2-[[2-methoxy-6-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one has a molecular weight of 537.65 g/mol, XLogP of 3.06, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[[2-methoxy-6-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one is sourced from PubChem (CID 148917230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).