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

C31H31N7 — CID 58412387

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

2-methyl-2-[4-[3-methyl-8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile (PubChem CID 58412387) has the molecular formula C31H31N7 and a molecular weight of 501.64 g/mol. Its IUPAC name is 2-methyl-2-[4-[3-methyl-8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile.

Molecular Properties

• Compound Name: 2-methyl-2-[4-[3-methyl-8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile
• PubChem CID: 58412387
• Molecular Formula: C31H31N7
• Molecular Weight: 501.64 g/mol
• Exact Mass: 501.26
• IUPAC Name: 2-methyl-2-[4-[3-methyl-8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile
• SMILES: CN1CCN(c2cc(-c3ccc4ncc5c(c(-c6ccc(C(C)(C)C#N)cc6)nn5C)c4c3)ccn2)CC1
• InChI: InChI=1S/C31H31N7/c1-31(2,20-32)24-8-5-21(6-9-24)30-29-25-17-22(7-10-26(25)34-19-27(29)37(4)35-30)23-11-12-33-28(18-23)38-15-13-36(3)14-16-38/h5-12,17-19H,13-16H2,1-4H3
• InChIKey: LLTNAXSHZMCQNG-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 73.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.64
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-methyl-2-[4-[3-methyl-8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile (CID 58412387) is 2-methyl-2-[4-[3-methyl-8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile.

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

The canonical SMILES for 2-methyl-2-[4-[3-methyl-8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile is CN1CCN(c2cc(-c3ccc4ncc5c(c(-c6ccc(C(C)(C)C#N)cc6)nn5C)c4c3)ccn2)CC1.

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

The InChIKey is LLTNAXSHZMCQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N7/c1-31(2,20-32)24-8-5-21(6-9-24)30-29-25-17-22(7-10-26(25)34-19-27(29)37(4)35-30)23-11-12-33-28(18-23)38-15-13-36(3)14-16-38/h5-12,17-19H,13-16H2,1-4H3.

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

2-methyl-2-[4-[3-methyl-8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile has a molecular weight of 501.64 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[4-[3-methyl-8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile is sourced from PubChem (CID 58412387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).