[3-[7-amino-6-methylsulfonyl-3-[6-(1H-pyrazol-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone

C25H25N11O3S — CID 71115750

About [3-[7-amino-6-methylsulfonyl-3-[6-(1H-pyrazol-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone

[3-[7-amino-6-methylsulfonyl-3-[6-(1H-pyrazol-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone (PubChem CID 71115750) has the molecular formula C25H25N11O3S and a molecular weight of 559.62 g/mol. Its IUPAC name is [3-[7-amino-6-methylsulfonyl-3-[6-(1H-pyrazol-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone.

Molecular Properties

• Compound Name: [3-[7-amino-6-methylsulfonyl-3-[6-(1H-pyrazol-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
• PubChem CID: 71115750
• Molecular Formula: C25H25N11O3S
• Molecular Weight: 559.62 g/mol
• Exact Mass: 559.19
• IUPAC Name: [3-[7-amino-6-methylsulfonyl-3-[6-(1H-pyrazol-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
• SMILES: CS(=O)(=O)c1c(C2CC3CCC(C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc(-c4cn[nH]c4)nc3)cnn2c1N
• InChI: InChI=1S/C25H25N11O3S/c1-40(38,39)21-20(14-6-16-3-4-17(7-14)35(16)25(37)23-28-12-31-34-23)33-24-18(11-32-36(24)22(21)26)13-2-5-19(27-8-13)15-9-29-30-10-15/h2,5,8-12,14,16-17H,3-4,6-7,26H2,1H3,(H,29,30)(H,28,31,34)
• InChIKey: FDGAZKDBRUVFEH-UHFFFAOYSA-N
• XLogP: 1.84
• TPSA: 193.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.62
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [3-[7-amino-6-methylsulfonyl-3-[6-(1H-pyrazol-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone?

The IUPAC name of [3-[7-amino-6-methylsulfonyl-3-[6-(1H-pyrazol-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone (CID 71115750) is [3-[7-amino-6-methylsulfonyl-3-[6-(1H-pyrazol-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone.

What is the SMILES notation for [3-[7-amino-6-methylsulfonyl-3-[6-(1H-pyrazol-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone?

The canonical SMILES for [3-[7-amino-6-methylsulfonyl-3-[6-(1H-pyrazol-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone is CS(=O)(=O)c1c(C2CC3CCC(C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc(-c4cn[nH]c4)nc3)cnn2c1N.

What is the InChIKey of [3-[7-amino-6-methylsulfonyl-3-[6-(1H-pyrazol-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone?

The InChIKey is FDGAZKDBRUVFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N11O3S/c1-40(38,39)21-20(14-6-16-3-4-17(7-14)35(16)25(37)23-28-12-31-34-23)33-24-18(11-32-36(24)22(21)26)13-2-5-19(27-8-13)15-9-29-30-10-15/h2,5,8-12,14,16-17H,3-4,6-7,26H2,1H3,(H,29,30)(H,28,31,34).

What are the key properties of [3-[7-amino-6-methylsulfonyl-3-[6-(1H-pyrazol-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone?

[3-[7-amino-6-methylsulfonyl-3-[6-(1H-pyrazol-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone has a molecular weight of 559.62 g/mol, XLogP of 1.84, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[7-amino-6-methylsulfonyl-3-[6-(1H-pyrazol-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone is sourced from PubChem (CID 71115750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).