(E)-1-[8-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2,5-dihydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]-4-(dimethylamino)but-2-en-1-one

C29H33ClN7O3P — CID 155694965

About (E)-1-[8-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2,5-dihydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]-4-(dimethylamino)but-2-en-1-one

(E)-1-[8-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2,5-dihydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]-4-(dimethylamino)but-2-en-1-one (PubChem CID 155694965) has the molecular formula C29H33ClN7O3P and a molecular weight of 594.06 g/mol. Its IUPAC name is (E)-1-[8-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2,5-dihydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]-4-(dimethylamino)but-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[8-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2,5-dihydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]-4-(dimethylamino)but-2-en-1-one
• PubChem CID: 155694965
• Molecular Formula: C29H33ClN7O3P
• Molecular Weight: 594.06 g/mol
• Exact Mass: 593.21
• IUPAC Name: (E)-1-[8-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2,5-dihydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]-4-(dimethylamino)but-2-en-1-one
• SMILES: CN(C)C/C=C/C(=O)N1C=C2COc3cc(Nc4ncc(Cl)c(Nc5ccccc5P(C)(C)=O)n4)ccc3N2CC1
• InChI: InChI=1S/C29H33ClN7O3P/c1-35(2)13-7-10-27(38)36-14-15-37-21(18-36)19-40-25-16-20(11-12-24(25)37)32-29-31-17-22(30)28(34-29)33-23-8-5-6-9-26(23)41(3,4)39/h5-12,16-18H,13-15,19H2,1-4H3,(H2,31,32,33,34)/b10-7+
• InChIKey: MMPZLCAXZVIXNW-JXMROGBWSA-N
• XLogP: 4.87
• TPSA: 102.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.06
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[8-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2,5-dihydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]-4-(dimethylamino)but-2-en-1-one?

The IUPAC name of (E)-1-[8-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2,5-dihydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]-4-(dimethylamino)but-2-en-1-one (CID 155694965) is (E)-1-[8-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2,5-dihydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]-4-(dimethylamino)but-2-en-1-one.

What is the SMILES notation for (E)-1-[8-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2,5-dihydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]-4-(dimethylamino)but-2-en-1-one?

The canonical SMILES for (E)-1-[8-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2,5-dihydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]-4-(dimethylamino)but-2-en-1-one is CN(C)C/C=C/C(=O)N1C=C2COc3cc(Nc4ncc(Cl)c(Nc5ccccc5P(C)(C)=O)n4)ccc3N2CC1.

What is the InChIKey of (E)-1-[8-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2,5-dihydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]-4-(dimethylamino)but-2-en-1-one?

The InChIKey is MMPZLCAXZVIXNW-JXMROGBWSA-N. The full InChI is InChI=1S/C29H33ClN7O3P/c1-35(2)13-7-10-27(38)36-14-15-37-21(18-36)19-40-25-16-20(11-12-24(25)37)32-29-31-17-22(30)28(34-29)33-23-8-5-6-9-26(23)41(3,4)39/h5-12,16-18H,13-15,19H2,1-4H3,(H2,31,32,33,34)/b10-7+.

What are the key properties of (E)-1-[8-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2,5-dihydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]-4-(dimethylamino)but-2-en-1-one?

(E)-1-[8-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2,5-dihydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]-4-(dimethylamino)but-2-en-1-one has a molecular weight of 594.06 g/mol, XLogP of 4.87, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[8-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2,5-dihydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]-4-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 155694965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).