1-[[(1S,5R)-3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]-6-(oxetan-3-yl)pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile

C24H33N9O4S — CID 146646412

About 1-[[(1S,5R)-3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]-6-(oxetan-3-yl)pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile

1-[[(1S,5R)-3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]-6-(oxetan-3-yl)pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile (PubChem CID 146646412) has the molecular formula C24H33N9O4S and a molecular weight of 543.65 g/mol. Its IUPAC name is 1-[[(1S,5R)-3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]-6-(oxetan-3-yl)pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[[(1S,5R)-3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]-6-(oxetan-3-yl)pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile
• PubChem CID: 146646412
• Molecular Formula: C24H33N9O4S
• Molecular Weight: 543.65 g/mol
• Exact Mass: 543.24
• IUPAC Name: 1-[[(1S,5R)-3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]-6-(oxetan-3-yl)pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile
• SMILES: CN(c1nc(Nc2cc(CO)[nH]n2)cc(C2COC2)n1)C1C[C@H]2CCC[C@@H](C1)N2S(=O)(=O)N1CC(C#N)C1
• InChI: InChI=1S/C24H33N9O4S/c1-31(20-6-18-3-2-4-19(7-20)33(18)38(35,36)32-10-15(9-25)11-32)24-26-21(16-13-37-14-16)8-22(28-24)27-23-5-17(12-34)29-30-23/h5,8,15-16,18-20,34H,2-4,6-7,10-14H2,1H3,(H2,26,27,28,29,30)/t18-,19+,20?
• InChIKey: KJSWRTNMIFVFMC-YOFSQIOKSA-N
• XLogP: 1.07
• TPSA: 163.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.65
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S,5R)-3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]-6-(oxetan-3-yl)pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile?

The IUPAC name of 1-[[(1S,5R)-3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]-6-(oxetan-3-yl)pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile (CID 146646412) is 1-[[(1S,5R)-3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]-6-(oxetan-3-yl)pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile.

What is the SMILES notation for 1-[[(1S,5R)-3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]-6-(oxetan-3-yl)pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile?

The canonical SMILES for 1-[[(1S,5R)-3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]-6-(oxetan-3-yl)pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile is CN(c1nc(Nc2cc(CO)[nH]n2)cc(C2COC2)n1)C1C[C@H]2CCC[C@@H](C1)N2S(=O)(=O)N1CC(C#N)C1.

What is the InChIKey of 1-[[(1S,5R)-3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]-6-(oxetan-3-yl)pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile?

The InChIKey is KJSWRTNMIFVFMC-YOFSQIOKSA-N. The full InChI is InChI=1S/C24H33N9O4S/c1-31(20-6-18-3-2-4-19(7-20)33(18)38(35,36)32-10-15(9-25)11-32)24-26-21(16-13-37-14-16)8-22(28-24)27-23-5-17(12-34)29-30-23/h5,8,15-16,18-20,34H,2-4,6-7,10-14H2,1H3,(H2,26,27,28,29,30)/t18-,19+,20?.

What are the key properties of 1-[[(1S,5R)-3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]-6-(oxetan-3-yl)pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile?

1-[[(1S,5R)-3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]-6-(oxetan-3-yl)pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile has a molecular weight of 543.65 g/mol, XLogP of 1.07, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(1S,5R)-3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]-6-(oxetan-3-yl)pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile is sourced from PubChem (CID 146646412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).