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

C31H24N6 — CID 58412414

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

2-methyl-2-[4-[8-[3-(pyridin-4-ylamino)phenyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile (PubChem CID 58412414) has the molecular formula C31H24N6 and a molecular weight of 480.58 g/mol. Its IUPAC name is 2-methyl-2-[4-[8-[3-(pyridin-4-ylamino)phenyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile.

Molecular Properties

• Compound Name: 2-methyl-2-[4-[8-[3-(pyridin-4-ylamino)phenyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile
• PubChem CID: 58412414
• Molecular Formula: C31H24N6
• Molecular Weight: 480.58 g/mol
• Exact Mass: 480.21
• IUPAC Name: 2-methyl-2-[4-[8-[3-(pyridin-4-ylamino)phenyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile
• SMILES: CC(C)(C#N)c1ccc(-c2n[nH]c3cnc4ccc(-c5cccc(Nc6ccncc6)c5)cc4c23)cc1
• InChI: InChI=1S/C31H24N6/c1-31(2,19-32)23-9-6-20(7-10-23)30-29-26-17-22(8-11-27(26)34-18-28(29)36-37-30)21-4-3-5-25(16-21)35-24-12-14-33-15-13-24/h3-18H,1-2H3,(H,33,35)(H,36,37)
• InChIKey: RXMFEGKLEKVOPS-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 90.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.58
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-methyl-2-[4-[8-[3-(pyridin-4-ylamino)phenyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile (CID 58412414) is 2-methyl-2-[4-[8-[3-(pyridin-4-ylamino)phenyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile.

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

The canonical SMILES for 2-methyl-2-[4-[8-[3-(pyridin-4-ylamino)phenyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile is CC(C)(C#N)c1ccc(-c2n[nH]c3cnc4ccc(-c5cccc(Nc6ccncc6)c5)cc4c23)cc1.

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

The InChIKey is RXMFEGKLEKVOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N6/c1-31(2,19-32)23-9-6-20(7-10-23)30-29-26-17-22(8-11-27(26)34-18-28(29)36-37-30)21-4-3-5-25(16-21)35-24-12-14-33-15-13-24/h3-18H,1-2H3,(H,33,35)(H,36,37).

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

2-methyl-2-[4-[8-[3-(pyridin-4-ylamino)phenyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile has a molecular weight of 480.58 g/mol, XLogP of 7.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[4-[8-[3-(pyridin-4-ylamino)phenyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile is sourced from PubChem (CID 58412414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).