2-[3-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]oxan-3-yl]acetonitrile

C21H28N8O — CID 150044574

About 2-[3-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]oxan-3-yl]acetonitrile

2-[3-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]oxan-3-yl]acetonitrile (PubChem CID 150044574) has the molecular formula C21H28N8O and a molecular weight of 408.51 g/mol. Its IUPAC name is 2-[3-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]oxan-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[3-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]oxan-3-yl]acetonitrile
• PubChem CID: 150044574
• Molecular Formula: C21H28N8O
• Molecular Weight: 408.51 g/mol
• Exact Mass: 408.24
• IUPAC Name: 2-[3-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]oxan-3-yl]acetonitrile
• SMILES: Cn1cc(Nc2nccc(N3C[C@H]4CC[C@@H](C3)N4C3(CC#N)CCCOC3)n2)cn1
• InChI: InChI=1S/C21H28N8O/c1-27-12-16(11-24-27)25-20-23-9-5-19(26-20)28-13-17-3-4-18(14-28)29(17)21(7-8-22)6-2-10-30-15-21/h5,9,11-12,17-18H,2-4,6-7,10,13-15H2,1H3,(H,23,25,26)/t17-,18+,21?
• InChIKey: DJZUAXWYVWGSSY-HTZLVSCSSA-N
• XLogP: 2.07
• TPSA: 95.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.51
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]oxan-3-yl]acetonitrile?

The IUPAC name of 2-[3-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]oxan-3-yl]acetonitrile (CID 150044574) is 2-[3-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]oxan-3-yl]acetonitrile.

What is the SMILES notation for 2-[3-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]oxan-3-yl]acetonitrile?

The canonical SMILES for 2-[3-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]oxan-3-yl]acetonitrile is Cn1cc(Nc2nccc(N3C[C@H]4CC[C@@H](C3)N4C3(CC#N)CCCOC3)n2)cn1.

What is the InChIKey of 2-[3-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]oxan-3-yl]acetonitrile?

The InChIKey is DJZUAXWYVWGSSY-HTZLVSCSSA-N. The full InChI is InChI=1S/C21H28N8O/c1-27-12-16(11-24-27)25-20-23-9-5-19(26-20)28-13-17-3-4-18(14-28)29(17)21(7-8-22)6-2-10-30-15-21/h5,9,11-12,17-18H,2-4,6-7,10,13-15H2,1H3,(H,23,25,26)/t17-,18+,21?.

What are the key properties of 2-[3-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]oxan-3-yl]acetonitrile?

2-[3-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]oxan-3-yl]acetonitrile has a molecular weight of 408.51 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]oxan-3-yl]acetonitrile is sourced from PubChem (CID 150044574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).