3-[7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-pyridin-4-ylquinazolin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-3-yl]propanenitrile

C28H31N9 — CID 146644982

About 3-[7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-pyridin-4-ylquinazolin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-3-yl]propanenitrile

3-[7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-pyridin-4-ylquinazolin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-3-yl]propanenitrile (PubChem CID 146644982) has the molecular formula C28H31N9 and a molecular weight of 493.62 g/mol. Its IUPAC name is 3-[7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-pyridin-4-ylquinazolin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-3-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-pyridin-4-ylquinazolin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-3-yl]propanenitrile
• PubChem CID: 146644982
• Molecular Formula: C28H31N9
• Molecular Weight: 493.62 g/mol
• Exact Mass: 493.27
• IUPAC Name: 3-[7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-pyridin-4-ylquinazolin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-3-yl]propanenitrile
• SMILES: Cc1cc(Nc2nc(NC3CC4CC(CCC#N)CC(C3)N4)nc3cc(-c4ccncc4)ccc23)n[nH]1
• InChI: InChI=1S/C28H31N9/c1-17-11-26(37-36-17)34-27-24-5-4-20(19-6-9-30-10-7-19)14-25(24)33-28(35-27)32-23-15-21-12-18(3-2-8-29)13-22(16-23)31-21/h4-7,9-11,14,18,21-23,31H,2-3,12-13,15-16H2,1H3,(H3,32,33,34,35,36,37)
• InChIKey: IGVRXBIPJIJJMJ-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 127.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.62
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-pyridin-4-ylquinazolin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-3-yl]propanenitrile?

The IUPAC name of 3-[7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-pyridin-4-ylquinazolin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-3-yl]propanenitrile (CID 146644982) is 3-[7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-pyridin-4-ylquinazolin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-3-yl]propanenitrile.

What is the SMILES notation for 3-[7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-pyridin-4-ylquinazolin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-3-yl]propanenitrile?

The canonical SMILES for 3-[7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-pyridin-4-ylquinazolin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-3-yl]propanenitrile is Cc1cc(Nc2nc(NC3CC4CC(CCC#N)CC(C3)N4)nc3cc(-c4ccncc4)ccc23)n[nH]1.

What is the InChIKey of 3-[7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-pyridin-4-ylquinazolin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-3-yl]propanenitrile?

The InChIKey is IGVRXBIPJIJJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N9/c1-17-11-26(37-36-17)34-27-24-5-4-20(19-6-9-30-10-7-19)14-25(24)33-28(35-27)32-23-15-21-12-18(3-2-8-29)13-22(16-23)31-21/h4-7,9-11,14,18,21-23,31H,2-3,12-13,15-16H2,1H3,(H3,32,33,34,35,36,37).

What are the key properties of 3-[7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-pyridin-4-ylquinazolin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-3-yl]propanenitrile?

3-[7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-pyridin-4-ylquinazolin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-3-yl]propanenitrile has a molecular weight of 493.62 g/mol, XLogP of 5.08, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-pyridin-4-ylquinazolin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-3-yl]propanenitrile is sourced from PubChem (CID 146644982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).