3-hydroxy-3-[4-[3-(3-methylphenyl)pyrazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]propanenitrile

C21H22N6O2 — CID 156831881

About 3-hydroxy-3-[4-[3-(3-methylphenyl)pyrazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]propanenitrile

3-hydroxy-3-[4-[3-(3-methylphenyl)pyrazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]propanenitrile (PubChem CID 156831881) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is 3-hydroxy-3-[4-[3-(3-methylphenyl)pyrazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-hydroxy-3-[4-[3-(3-methylphenyl)pyrazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]propanenitrile
• PubChem CID: 156831881
• Molecular Formula: C21H22N6O2
• Molecular Weight: 390.45 g/mol
• Exact Mass: 390.18
• IUPAC Name: 3-hydroxy-3-[4-[3-(3-methylphenyl)pyrazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]propanenitrile
• SMILES: Cc1cccc(-c2ccn(-c3cc(N4CCOCC4)nc(C(O)CC#N)n3)n2)c1
• InChI: InChI=1S/C21H22N6O2/c1-15-3-2-4-16(13-15)17-6-8-27(25-17)20-14-19(26-9-11-29-12-10-26)23-21(24-20)18(28)5-7-22/h2-4,6,8,13-14,18,28H,5,9-12H2,1H3
• InChIKey: DHUMHIXXAZFYHF-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 100.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.45
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-[4-[3-(3-methylphenyl)pyrazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]propanenitrile?

The IUPAC name of 3-hydroxy-3-[4-[3-(3-methylphenyl)pyrazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]propanenitrile (CID 156831881) is 3-hydroxy-3-[4-[3-(3-methylphenyl)pyrazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]propanenitrile.

What is the SMILES notation for 3-hydroxy-3-[4-[3-(3-methylphenyl)pyrazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]propanenitrile?

The canonical SMILES for 3-hydroxy-3-[4-[3-(3-methylphenyl)pyrazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]propanenitrile is Cc1cccc(-c2ccn(-c3cc(N4CCOCC4)nc(C(O)CC#N)n3)n2)c1.

What is the InChIKey of 3-hydroxy-3-[4-[3-(3-methylphenyl)pyrazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]propanenitrile?

The InChIKey is DHUMHIXXAZFYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2/c1-15-3-2-4-16(13-15)17-6-8-27(25-17)20-14-19(26-9-11-29-12-10-26)23-21(24-20)18(28)5-7-22/h2-4,6,8,13-14,18,28H,5,9-12H2,1H3.

What are the key properties of 3-hydroxy-3-[4-[3-(3-methylphenyl)pyrazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]propanenitrile?

3-hydroxy-3-[4-[3-(3-methylphenyl)pyrazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]propanenitrile has a molecular weight of 390.45 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-3-[4-[3-(3-methylphenyl)pyrazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]propanenitrile is sourced from PubChem (CID 156831881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).