2-methyl-2-[4-[8-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile

C30H29N7 — CID 58412285

About 2-methyl-2-[4-[8-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile

2-methyl-2-[4-[8-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile (PubChem CID 58412285) has the molecular formula C30H29N7 and a molecular weight of 487.61 g/mol. Its IUPAC name is 2-methyl-2-[4-[8-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile.

Molecular Properties

• Compound Name: 2-methyl-2-[4-[8-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile
• PubChem CID: 58412285
• Molecular Formula: C30H29N7
• Molecular Weight: 487.61 g/mol
• Exact Mass: 487.25
• IUPAC Name: 2-methyl-2-[4-[8-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile
• SMILES: CN1CCN(c2cncc(-c3ccc4ncc5[nH]nc(-c6ccc(C(C)(C)C#N)cc6)c5c4c3)c2)CC1
• InChI: InChI=1S/C30H29N7/c1-30(2,19-31)23-7-4-20(5-8-23)29-28-25-15-21(6-9-26(25)33-18-27(28)34-35-29)22-14-24(17-32-16-22)37-12-10-36(3)11-13-37/h4-9,14-18H,10-13H2,1-3H3,(H,34,35)
• InChIKey: BVZMGKFKNZIJDY-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 84.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.61
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[8-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile?

The IUPAC name of 2-methyl-2-[4-[8-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile (CID 58412285) is 2-methyl-2-[4-[8-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile.

What is the SMILES notation for 2-methyl-2-[4-[8-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile?

The canonical SMILES for 2-methyl-2-[4-[8-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile is CN1CCN(c2cncc(-c3ccc4ncc5[nH]nc(-c6ccc(C(C)(C)C#N)cc6)c5c4c3)c2)CC1.

What is the InChIKey of 2-methyl-2-[4-[8-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile?

The InChIKey is BVZMGKFKNZIJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N7/c1-30(2,19-31)23-7-4-20(5-8-23)29-28-25-15-21(6-9-26(25)33-18-27(28)34-35-29)22-14-24(17-32-16-22)37-12-10-36(3)11-13-37/h4-9,14-18H,10-13H2,1-3H3,(H,34,35).

What are the key properties of 2-methyl-2-[4-[8-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile?

2-methyl-2-[4-[8-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile has a molecular weight of 487.61 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[4-[8-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile is sourced from PubChem (CID 58412285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).