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

C30H37N7O3 — CID 159223516

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

1-[5-[[(2R)-4-acetyl-2-methylpiperazin-1-yl]methyl]-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one (PubChem CID 159223516) has the molecular formula C30H37N7O3 and a molecular weight of 543.67 g/mol. Its IUPAC name is 1-[5-[[(2R)-4-acetyl-2-methylpiperazin-1-yl]methyl]-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-[[(2R)-4-acetyl-2-methylpiperazin-1-yl]methyl]-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one
• PubChem CID: 159223516
• Molecular Formula: C30H37N7O3
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.30
• IUPAC Name: 1-[5-[[(2R)-4-acetyl-2-methylpiperazin-1-yl]methyl]-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(CN2CCN(C(C)=O)C[C@H]2C)ccc1Nc1nc(Nc2cc(OC)ncc2C)ncc1C
• InChI: InChI=1S/C30H37N7O3/c1-7-25(39)13-24-12-23(18-36-10-11-37(22(5)38)17-21(36)4)8-9-26(24)33-29-20(3)16-32-30(35-29)34-27-14-28(40-6)31-15-19(27)2/h7-9,12,14-16,21H,1,10-11,13,17-18H2,2-6H3,(H2,31,32,33,34,35)/t21-/m1/s1
• InChIKey: KRZMKEPJXMRBDN-OAQYLSRUSA-N
• XLogP: 4.33
• TPSA: 112.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.67
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[(2R)-4-acetyl-2-methylpiperazin-1-yl]methyl]-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-[[(2R)-4-acetyl-2-methylpiperazin-1-yl]methyl]-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one (CID 159223516) is 1-[5-[[(2R)-4-acetyl-2-methylpiperazin-1-yl]methyl]-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-[[(2R)-4-acetyl-2-methylpiperazin-1-yl]methyl]-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-[[(2R)-4-acetyl-2-methylpiperazin-1-yl]methyl]-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(CN2CCN(C(C)=O)C[C@H]2C)ccc1Nc1nc(Nc2cc(OC)ncc2C)ncc1C.

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

The InChIKey is KRZMKEPJXMRBDN-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H37N7O3/c1-7-25(39)13-24-12-23(18-36-10-11-37(22(5)38)17-21(36)4)8-9-26(24)33-29-20(3)16-32-30(35-29)34-27-14-28(40-6)31-15-19(27)2/h7-9,12,14-16,21H,1,10-11,13,17-18H2,2-6H3,(H2,31,32,33,34,35)/t21-/m1/s1.

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

1-[5-[[(2R)-4-acetyl-2-methylpiperazin-1-yl]methyl]-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 543.67 g/mol, XLogP of 4.33, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[(2R)-4-acetyl-2-methylpiperazin-1-yl]methyl]-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 159223516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).