4-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-7-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one

C21H26ClN7O2 — CID 59849181

About 4-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-7-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one

4-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-7-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one (PubChem CID 59849181) has the molecular formula C21H26ClN7O2 and a molecular weight of 443.94 g/mol. Its IUPAC name is 4-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-7-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 4-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-7-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one
• PubChem CID: 59849181
• Molecular Formula: C21H26ClN7O2
• Molecular Weight: 443.94 g/mol
• Exact Mass: 443.18
• IUPAC Name: 4-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-7-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one
• SMILES: CNc1ncc(Cl)c(Nc2ccc(N3CCN4CCOC[C@H]4C3)c3c2C(=O)N(C)C3)n1
• InChI: InChI=1S/C21H26ClN7O2/c1-23-21-24-9-15(22)19(26-21)25-16-3-4-17(14-11-27(2)20(30)18(14)16)29-6-5-28-7-8-31-12-13(28)10-29/h3-4,9,13H,5-8,10-12H2,1-2H3,(H2,23,24,25,26)/t13-/m1/s1
• InChIKey: VLUQQMPZTUHMOO-CYBMUJFWSA-N
• XLogP: 2.02
• TPSA: 85.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.94
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-7-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one?

The IUPAC name of 4-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-7-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one (CID 59849181) is 4-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-7-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one.

What is the SMILES notation for 4-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-7-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one?

The canonical SMILES for 4-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-7-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one is CNc1ncc(Cl)c(Nc2ccc(N3CCN4CCOC[C@H]4C3)c3c2C(=O)N(C)C3)n1.

What is the InChIKey of 4-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-7-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one?

The InChIKey is VLUQQMPZTUHMOO-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H26ClN7O2/c1-23-21-24-9-15(22)19(26-21)25-16-3-4-17(14-11-27(2)20(30)18(14)16)29-6-5-28-7-8-31-12-13(28)10-29/h3-4,9,13H,5-8,10-12H2,1-2H3,(H2,23,24,25,26)/t13-/m1/s1.

What are the key properties of 4-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-7-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one?

4-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-7-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one has a molecular weight of 443.94 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-7-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one is sourced from PubChem (CID 59849181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).