1-[4-[(4aR)-8-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-10-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]piperidin-1-yl]prop-2-yn-1-one

C32H37ClN7O3P — CID 164771588

About 1-[4-[(4aR)-8-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-10-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]piperidin-1-yl]prop-2-yn-1-one

1-[4-[(4aR)-8-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-10-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]piperidin-1-yl]prop-2-yn-1-one (PubChem CID 164771588) has the molecular formula C32H37ClN7O3P and a molecular weight of 634.12 g/mol. Its IUPAC name is 1-[4-[(4aR)-8-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-10-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]piperidin-1-yl]prop-2-yn-1-one.

Molecular Properties

• Compound Name: 1-[4-[(4aR)-8-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-10-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]piperidin-1-yl]prop-2-yn-1-one
• PubChem CID: 164771588
• Molecular Formula: C32H37ClN7O3P
• Molecular Weight: 634.12 g/mol
• Exact Mass: 633.24
• IUPAC Name: 1-[4-[(4aR)-8-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-10-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]piperidin-1-yl]prop-2-yn-1-one
• SMILES: C#CC(=O)N1CCC(N2CCN3c4c(C)cc(Nc5ncc(Cl)c(Nc6ccccc6P(C)(C)=O)n5)cc4OC[C@H]3C2)CC1
• InChI: InChI=1S/C32H37ClN7O3P/c1-5-29(41)38-12-10-23(11-13-38)39-14-15-40-24(19-39)20-43-27-17-22(16-21(2)30(27)40)35-32-34-18-25(33)31(37-32)36-26-8-6-7-9-28(26)44(3,4)42/h1,6-9,16-18,23-24H,10-15,19-20H2,2-4H3,(H2,34,35,36,37)/t24-/m1/s1
• InChIKey: LICSOCYCMGEBBR-XMMPIXPASA-N
• XLogP: 4.68
• TPSA: 102.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.12
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4aR)-8-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-10-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]piperidin-1-yl]prop-2-yn-1-one?

The IUPAC name of 1-[4-[(4aR)-8-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-10-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]piperidin-1-yl]prop-2-yn-1-one (CID 164771588) is 1-[4-[(4aR)-8-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-10-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]piperidin-1-yl]prop-2-yn-1-one.

What is the SMILES notation for 1-[4-[(4aR)-8-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-10-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]piperidin-1-yl]prop-2-yn-1-one?

The canonical SMILES for 1-[4-[(4aR)-8-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-10-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]piperidin-1-yl]prop-2-yn-1-one is C#CC(=O)N1CCC(N2CCN3c4c(C)cc(Nc5ncc(Cl)c(Nc6ccccc6P(C)(C)=O)n5)cc4OC[C@H]3C2)CC1.

What is the InChIKey of 1-[4-[(4aR)-8-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-10-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]piperidin-1-yl]prop-2-yn-1-one?

The InChIKey is LICSOCYCMGEBBR-XMMPIXPASA-N. The full InChI is InChI=1S/C32H37ClN7O3P/c1-5-29(41)38-12-10-23(11-13-38)39-14-15-40-24(19-39)20-43-27-17-22(16-21(2)30(27)40)35-32-34-18-25(33)31(37-32)36-26-8-6-7-9-28(26)44(3,4)42/h1,6-9,16-18,23-24H,10-15,19-20H2,2-4H3,(H2,34,35,36,37)/t24-/m1/s1.

What are the key properties of 1-[4-[(4aR)-8-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-10-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]piperidin-1-yl]prop-2-yn-1-one?

1-[4-[(4aR)-8-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-10-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]piperidin-1-yl]prop-2-yn-1-one has a molecular weight of 634.12 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(4aR)-8-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-10-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]piperidin-1-yl]prop-2-yn-1-one is sourced from PubChem (CID 164771588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).