1-[5-[2-(4-acetylpiperazin-1-yl)ethoxy]-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one

C30H37N7O4 — CID 158159147

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

1-[5-[2-(4-acetylpiperazin-1-yl)ethoxy]-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one (PubChem CID 158159147) has the molecular formula C30H37N7O4 and a molecular weight of 559.67 g/mol. Its IUPAC name is 1-[5-[2-(4-acetylpiperazin-1-yl)ethoxy]-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one.

Molecular Properties

• Compound Name: 1-[5-[2-(4-acetylpiperazin-1-yl)ethoxy]-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one
• PubChem CID: 158159147
• Molecular Formula: C30H37N7O4
• Molecular Weight: 559.67 g/mol
• Exact Mass: 559.29
• IUPAC Name: 1-[5-[2-(4-acetylpiperazin-1-yl)ethoxy]-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one
• SMILES: C=CC(=O)Cc1cc(OCCN2CCN(C(C)=O)CC2)ccc1Nc1nc(Nc2cc(OC)ncc2C)ncc1C
• InChI: InChI=1S/C30H37N7O4/c1-6-24(39)15-23-16-25(41-14-13-36-9-11-37(12-10-36)22(4)38)7-8-26(23)33-29-21(3)19-32-30(35-29)34-27-17-28(40-5)31-18-20(27)2/h6-8,16-19H,1,9-15H2,2-5H3,(H2,31,32,33,34,35)
• InChIKey: WIQYIMLYWRSBLE-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 121.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.67
LogP ≤ 5	3.82
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-[5-[2-(4-acetylpiperazin-1-yl)ethoxy]-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one?

The IUPAC name of 1-[5-[2-(4-acetylpiperazin-1-yl)ethoxy]-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one (CID 158159147) is 1-[5-[2-(4-acetylpiperazin-1-yl)ethoxy]-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one.

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

The canonical SMILES for 1-[5-[2-(4-acetylpiperazin-1-yl)ethoxy]-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one is C=CC(=O)Cc1cc(OCCN2CCN(C(C)=O)CC2)ccc1Nc1nc(Nc2cc(OC)ncc2C)ncc1C.

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

The InChIKey is WIQYIMLYWRSBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O4/c1-6-24(39)15-23-16-25(41-14-13-36-9-11-37(12-10-36)22(4)38)7-8-26(23)33-29-21(3)19-32-30(35-29)34-27-17-28(40-5)31-18-20(27)2/h6-8,16-19H,1,9-15H2,2-5H3,(H2,31,32,33,34,35).

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

1-[5-[2-(4-acetylpiperazin-1-yl)ethoxy]-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one has a molecular weight of 559.67 g/mol, XLogP of 3.82, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-(4-acetylpiperazin-1-yl)ethoxy]-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one is sourced from PubChem (CID 158159147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).