1-[[3-[[7-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile

C25H31N9O3S — CID 166770167

About 1-[[3-[[7-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile

1-[[3-[[7-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile (PubChem CID 166770167) has the molecular formula C25H31N9O3S and a molecular weight of 537.65 g/mol. Its IUPAC name is 1-[[3-[[7-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[[3-[[7-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile
• PubChem CID: 166770167
• Molecular Formula: C25H31N9O3S
• Molecular Weight: 537.65 g/mol
• Exact Mass: 537.23
• IUPAC Name: 1-[[3-[[7-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile
• SMILES: COc1ccc2c(Nc3cc(C)[nH]n3)nc(NC3CC4CCCC(C3)N4S(=O)(=O)N3CC(C#N)C3)nc2c1
• InChI: InChI=1S/C25H31N9O3S/c1-15-8-23(32-31-15)29-24-21-7-6-20(37-2)11-22(21)28-25(30-24)27-17-9-18-4-3-5-19(10-17)34(18)38(35,36)33-13-16(12-26)14-33/h6-8,11,16-19H,3-5,9-10,13-14H2,1-2H3,(H3,27,28,29,30,31,32)
• InChIKey: LJSMWXDVFWRADB-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 152.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.65
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[7-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile?

The IUPAC name of 1-[[3-[[7-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile (CID 166770167) is 1-[[3-[[7-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile.

What is the SMILES notation for 1-[[3-[[7-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile?

The canonical SMILES for 1-[[3-[[7-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile is COc1ccc2c(Nc3cc(C)[nH]n3)nc(NC3CC4CCCC(C3)N4S(=O)(=O)N3CC(C#N)C3)nc2c1.

What is the InChIKey of 1-[[3-[[7-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile?

The InChIKey is LJSMWXDVFWRADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N9O3S/c1-15-8-23(32-31-15)29-24-21-7-6-20(37-2)11-22(21)28-25(30-24)27-17-9-18-4-3-5-19(10-17)34(18)38(35,36)33-13-16(12-26)14-33/h6-8,11,16-19H,3-5,9-10,13-14H2,1-2H3,(H3,27,28,29,30,31,32).

What are the key properties of 1-[[3-[[7-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile?

1-[[3-[[7-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile has a molecular weight of 537.65 g/mol, XLogP of 2.91, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[[7-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile is sourced from PubChem (CID 166770167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).