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

C31H37N7O5 — CID 152952905

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

1-[5-[(2R)-1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]oxy-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one (PubChem CID 152952905) has the molecular formula C31H37N7O5 and a molecular weight of 587.68 g/mol. Its IUPAC name is 1-[5-[(2R)-1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]oxy-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)-1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]oxy-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one
• PubChem CID: 152952905
• Molecular Formula: C31H37N7O5
• Molecular Weight: 587.68 g/mol
• Exact Mass: 587.29
• IUPAC Name: 1-[5-[(2R)-1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]oxy-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(O[C@H](C)C(=O)N2CCN(C(C)=O)CC2)ccc1Nc1nc(Nc2cc(OC)ncc2C)ncc1C
• InChI: InChI=1S/C31H37N7O5/c1-7-24(40)14-23-15-25(43-21(4)30(41)38-12-10-37(11-13-38)22(5)39)8-9-26(23)34-29-20(3)18-33-31(36-29)35-27-16-28(42-6)32-17-19(27)2/h7-9,15-18,21H,1,10-14H2,2-6H3,(H2,32,33,34,35,36)/t21-/m1/s1
• InChIKey: UPBBMBJOELIWPU-OAQYLSRUSA-N
• XLogP: 3.74
• TPSA: 138.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.68
LogP ≤ 5	3.74
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-[(2R)-1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]oxy-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)-1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]oxy-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one (CID 152952905) is 1-[5-[(2R)-1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]oxy-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)-1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]oxy-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)-1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]oxy-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(O[C@H](C)C(=O)N2CCN(C(C)=O)CC2)ccc1Nc1nc(Nc2cc(OC)ncc2C)ncc1C.

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

The InChIKey is UPBBMBJOELIWPU-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H37N7O5/c1-7-24(40)14-23-15-25(43-21(4)30(41)38-12-10-37(11-13-38)22(5)39)8-9-26(23)34-29-20(3)18-33-31(36-29)35-27-16-28(42-6)32-17-19(27)2/h7-9,15-18,21H,1,10-14H2,2-6H3,(H2,32,33,34,35,36)/t21-/m1/s1.

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

1-[5-[(2R)-1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]oxy-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 587.68 g/mol, XLogP of 3.74, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(2R)-1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]oxy-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 152952905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).