1-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-[[2-[(2-methoxy-5-methylpyrimidin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one

C28H34N8O4 — CID 147826130

About 1-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-[[2-[(2-methoxy-5-methylpyrimidin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one

1-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-[[2-[(2-methoxy-5-methylpyrimidin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one (PubChem CID 147826130) has the molecular formula C28H34N8O4 and a molecular weight of 546.63 g/mol. Its IUPAC name is 1-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-[[2-[(2-methoxy-5-methylpyrimidin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one.

Molecular Properties

• Compound Name: 1-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-[[2-[(2-methoxy-5-methylpyrimidin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one
• PubChem CID: 147826130
• Molecular Formula: C28H34N8O4
• Molecular Weight: 546.63 g/mol
• Exact Mass: 546.27
• IUPAC Name: 1-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-[[2-[(2-methoxy-5-methylpyrimidin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one
• SMILES: C=CC(=O)Cc1cc(CN2CCN(C(=O)CO)CC2)ccc1Nc1nc(Nc2nc(OC)ncc2C)ncc1C
• InChI: InChI=1S/C28H34N8O4/c1-5-22(38)13-21-12-20(16-35-8-10-36(11-9-35)24(39)17-37)6-7-23(21)31-25-18(2)14-29-27(32-25)33-26-19(3)15-30-28(34-26)40-4/h5-7,12,14-15,37H,1,8-11,13,16-17H2,2-4H3,(H2,29,30,31,32,33,34)
• InChIKey: HQELHIWOCAEBTN-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 145.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.63
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-[[2-[(2-methoxy-5-methylpyrimidin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one?

The IUPAC name of 1-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-[[2-[(2-methoxy-5-methylpyrimidin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one (CID 147826130) is 1-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-[[2-[(2-methoxy-5-methylpyrimidin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one.

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

The canonical SMILES for 1-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-[[2-[(2-methoxy-5-methylpyrimidin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one is C=CC(=O)Cc1cc(CN2CCN(C(=O)CO)CC2)ccc1Nc1nc(Nc2nc(OC)ncc2C)ncc1C.

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

The InChIKey is HQELHIWOCAEBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O4/c1-5-22(38)13-21-12-20(16-35-8-10-36(11-9-35)24(39)17-37)6-7-23(21)31-25-18(2)14-29-27(32-25)33-26-19(3)15-30-28(34-26)40-4/h5-7,12,14-15,37H,1,8-11,13,16-17H2,2-4H3,(H2,29,30,31,32,33,34).

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

1-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-[[2-[(2-methoxy-5-methylpyrimidin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one has a molecular weight of 546.63 g/mol, XLogP of 2.31, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-[[2-[(2-methoxy-5-methylpyrimidin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one is sourced from PubChem (CID 147826130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).