2-methyl-2-[4-[8-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile

C30H29N7O2S — CID 44594638

About 2-methyl-2-[4-[8-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile

2-methyl-2-[4-[8-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile (PubChem CID 44594638) has the molecular formula C30H29N7O2S and a molecular weight of 551.68 g/mol. Its IUPAC name is 2-methyl-2-[4-[8-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile.

Molecular Properties

• Compound Name: 2-methyl-2-[4-[8-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile
• PubChem CID: 44594638
• Molecular Formula: C30H29N7O2S
• Molecular Weight: 551.68 g/mol
• Exact Mass: 551.21
• IUPAC Name: 2-methyl-2-[4-[8-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile
• SMILES: CC(C)(C#N)c1ccc(-c2n[nH]c3cnc4ccc(-c5ccnc(N6CCN(S(C)(=O)=O)CC6)c5)cc4c23)cc1
• InChI: InChI=1S/C30H29N7O2S/c1-30(2,19-31)23-7-4-20(5-8-23)29-28-24-16-21(6-9-25(24)33-18-26(28)34-35-29)22-10-11-32-27(17-22)36-12-14-37(15-13-36)40(3,38)39/h4-11,16-18H,12-15H2,1-3H3,(H,34,35)
• InChIKey: SREGNGPJBCEOQY-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 118.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.68
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[8-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile?

The IUPAC name of 2-methyl-2-[4-[8-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile (CID 44594638) is 2-methyl-2-[4-[8-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile.

What is the SMILES notation for 2-methyl-2-[4-[8-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile?

The canonical SMILES for 2-methyl-2-[4-[8-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile is CC(C)(C#N)c1ccc(-c2n[nH]c3cnc4ccc(-c5ccnc(N6CCN(S(C)(=O)=O)CC6)c5)cc4c23)cc1.

What is the InChIKey of 2-methyl-2-[4-[8-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile?

The InChIKey is SREGNGPJBCEOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N7O2S/c1-30(2,19-31)23-7-4-20(5-8-23)29-28-24-16-21(6-9-25(24)33-18-26(28)34-35-29)22-10-11-32-27(17-22)36-12-14-37(15-13-36)40(3,38)39/h4-11,16-18H,12-15H2,1-3H3,(H,34,35).

What are the key properties of 2-methyl-2-[4-[8-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile?

2-methyl-2-[4-[8-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile has a molecular weight of 551.68 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[4-[8-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile is sourced from PubChem (CID 44594638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).