2-[3-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-[5-methoxy-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile

C21H29N9O2 — CID 176723787

About 2-[3-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-[5-methoxy-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile

2-[3-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-[5-methoxy-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile (PubChem CID 176723787) has the molecular formula C21H29N9O2 and a molecular weight of 439.52 g/mol. Its IUPAC name is 2-[3-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-[5-methoxy-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[3-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-[5-methoxy-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 176723787
• Molecular Formula: C21H29N9O2
• Molecular Weight: 439.52 g/mol
• Exact Mass: 439.24
• IUPAC Name: 2-[3-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-[5-methoxy-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
• SMILES: COc1cnc(Nc2cnn(C)c2)nc1N1CC(CC#N)(N2CCN3CCOC[C@H]3C2)C1
• InChI: InChI=1S/C21H29N9O2/c1-27-11-16(9-24-27)25-20-23-10-18(31-2)19(26-20)29-14-21(15-29,3-4-22)30-6-5-28-7-8-32-13-17(28)12-30/h9-11,17H,3,5-8,12-15H2,1-2H3,(H,23,25,26)/t17-/m1/s1
• InChIKey: FOUJTICSGBNRNS-QGZVFWFLSA-N
• XLogP: 0.45
• TPSA: 107.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.52
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-[5-methoxy-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?

The IUPAC name of 2-[3-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-[5-methoxy-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile (CID 176723787) is 2-[3-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-[5-methoxy-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile.

What is the SMILES notation for 2-[3-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-[5-methoxy-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?

The canonical SMILES for 2-[3-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-[5-methoxy-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile is COc1cnc(Nc2cnn(C)c2)nc1N1CC(CC#N)(N2CCN3CCOC[C@H]3C2)C1.

What is the InChIKey of 2-[3-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-[5-methoxy-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?

The InChIKey is FOUJTICSGBNRNS-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H29N9O2/c1-27-11-16(9-24-27)25-20-23-10-18(31-2)19(26-20)29-14-21(15-29,3-4-22)30-6-5-28-7-8-32-13-17(28)12-30/h9-11,17H,3,5-8,12-15H2,1-2H3,(H,23,25,26)/t17-/m1/s1.

What are the key properties of 2-[3-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-[5-methoxy-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?

2-[3-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-[5-methoxy-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile has a molecular weight of 439.52 g/mol, XLogP of 0.45, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-[5-methoxy-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 176723787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).