3-[3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]-6-methoxypyrimidin-2-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile

C20H28N8O2 — CID 140816364

About 3-[3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]-6-methoxypyrimidin-2-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile

3-[3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]-6-methoxypyrimidin-2-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile (PubChem CID 140816364) has the molecular formula C20H28N8O2 and a molecular weight of 412.50 g/mol. Its IUPAC name is 3-[3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]-6-methoxypyrimidin-2-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]-6-methoxypyrimidin-2-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
• PubChem CID: 140816364
• Molecular Formula: C20H28N8O2
• Molecular Weight: 412.50 g/mol
• Exact Mass: 412.23
• IUPAC Name: 3-[3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]-6-methoxypyrimidin-2-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
• SMILES: COc1cc(Nc2cc(CO)[nH]n2)nc(CNC2CC3CCC(C2)N3CCC#N)n1
• InChI: InChI=1S/C20H28N8O2/c1-30-20-10-17(23-18-9-14(12-29)26-27-18)24-19(25-20)11-22-13-7-15-3-4-16(8-13)28(15)6-2-5-21/h9-10,13,15-16,22,29H,2-4,6-8,11-12H2,1H3,(H2,23,24,25,26,27)
• InChIKey: BHQDAQWFOZVTBB-UHFFFAOYSA-N
• XLogP: 1.44
• TPSA: 135.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.50
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]-6-methoxypyrimidin-2-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?

The IUPAC name of 3-[3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]-6-methoxypyrimidin-2-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile (CID 140816364) is 3-[3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]-6-methoxypyrimidin-2-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile.

What is the SMILES notation for 3-[3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]-6-methoxypyrimidin-2-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?

The canonical SMILES for 3-[3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]-6-methoxypyrimidin-2-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile is COc1cc(Nc2cc(CO)[nH]n2)nc(CNC2CC3CCC(C2)N3CCC#N)n1.

What is the InChIKey of 3-[3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]-6-methoxypyrimidin-2-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?

The InChIKey is BHQDAQWFOZVTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N8O2/c1-30-20-10-17(23-18-9-14(12-29)26-27-18)24-19(25-20)11-22-13-7-15-3-4-16(8-13)28(15)6-2-5-21/h9-10,13,15-16,22,29H,2-4,6-8,11-12H2,1H3,(H2,23,24,25,26,27).

What are the key properties of 3-[3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]-6-methoxypyrimidin-2-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?

3-[3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]-6-methoxypyrimidin-2-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile has a molecular weight of 412.50 g/mol, XLogP of 1.44, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]-6-methoxypyrimidin-2-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile is sourced from PubChem (CID 140816364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).