1-[[3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile

C24H29N9O2S — CID 140802135

About 1-[[3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile

1-[[3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile (PubChem CID 140802135) has the molecular formula C24H29N9O2S and a molecular weight of 507.62 g/mol. Its IUPAC name is 1-[[3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[[3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile
• PubChem CID: 140802135
• Molecular Formula: C24H29N9O2S
• Molecular Weight: 507.62 g/mol
• Exact Mass: 507.22
• IUPAC Name: 1-[[3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile
• SMILES: Cc1cc(Nc2cc3ncccc3c(NC3CC4CCCC(C3)N4S(=O)(=O)N3CC(C#N)C3)n2)n[nH]1
• InChI: InChI=1S/C24H29N9O2S/c1-15-8-23(31-30-15)28-22-11-21-20(6-3-7-26-21)24(29-22)27-17-9-18-4-2-5-19(10-17)33(18)36(34,35)32-13-16(12-25)14-32/h3,6-8,11,16-19H,2,4-5,9-10,13-14H2,1H3,(H3,27,28,29,30,31)
• InChIKey: XJSLFWYGDQANMH-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 142.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.62
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile?

The IUPAC name of 1-[[3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile (CID 140802135) is 1-[[3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile.

What is the SMILES notation for 1-[[3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile?

The canonical SMILES for 1-[[3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile is Cc1cc(Nc2cc3ncccc3c(NC3CC4CCCC(C3)N4S(=O)(=O)N3CC(C#N)C3)n2)n[nH]1.

What is the InChIKey of 1-[[3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile?

The InChIKey is XJSLFWYGDQANMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N9O2S/c1-15-8-23(31-30-15)28-22-11-21-20(6-3-7-26-21)24(29-22)27-17-9-18-4-2-5-19(10-17)33(18)36(34,35)32-13-16(12-25)14-32/h3,6-8,11,16-19H,2,4-5,9-10,13-14H2,1H3,(H3,27,28,29,30,31).

What are the key properties of 1-[[3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile?

1-[[3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile has a molecular weight of 507.62 g/mol, XLogP of 2.90, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile is sourced from PubChem (CID 140802135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).