[3-[7-amino-6-methylsulfonyl-3-[6-(2-methyltetrazol-5-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

C24H25N13O3S — CID 77261257

About [3-[7-amino-6-methylsulfonyl-3-[6-(2-methyltetrazol-5-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-(2-methyltetrazol-5-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 77261257) has the molecular formula C24H25N13O3S and a molecular weight of 575.62 g/mol. Its IUPAC name is [3-[7-amino-6-methylsulfonyl-3-[6-(2-methyltetrazol-5-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-(2-methyltetrazol-5-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: 77261257
• Molecular Formula: C24H25N13O3S
• Molecular Weight: 575.62 g/mol
• Exact Mass: 575.19
• IUPAC Name: [3-[7-amino-6-methylsulfonyl-3-[6-(2-methyltetrazol-5-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: Cn1nnc(-c2ccc(-c3cnn4c(N)c(S(C)(=O)=O)c(C5CC6CCC(C5)N6C(=O)c5ncn[nH]5)nc34)cn2)n1
• InChI: InChI=1S/C24H25N13O3S/c1-35-33-21(32-34-35)17-6-3-12(9-26-17)16-10-29-37-20(25)19(41(2,39)40)18(30-23(16)37)13-7-14-4-5-15(8-13)36(14)24(38)22-27-11-28-31-22/h3,6,9-11,13-15H,4-5,7-8,25H2,1-2H3,(H,27,28,31)
• InChIKey: PDIVNMJLWDPAGY-UHFFFAOYSA-N
• XLogP: 0.64
• TPSA: 208.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.62
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [3-[7-amino-6-methylsulfonyl-3-[6-(2-methyltetrazol-5-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-(2-methyltetrazol-5-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 77261257) is [3-[7-amino-6-methylsulfonyl-3-[6-(2-methyltetrazol-5-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-(2-methyltetrazol-5-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-(2-methyltetrazol-5-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 Cn1nnc(-c2ccc(-c3cnn4c(N)c(S(C)(=O)=O)c(C5CC6CCC(C5)N6C(=O)c5ncn[nH]5)nc34)cn2)n1.

What is the InChIKey of [3-[7-amino-6-methylsulfonyl-3-[6-(2-methyltetrazol-5-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 PDIVNMJLWDPAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N13O3S/c1-35-33-21(32-34-35)17-6-3-12(9-26-17)16-10-29-37-20(25)19(41(2,39)40)18(30-23(16)37)13-7-14-4-5-15(8-13)36(14)24(38)22-27-11-28-31-22/h3,6,9-11,13-15H,4-5,7-8,25H2,1-2H3,(H,27,28,31).

What are the key properties of [3-[7-amino-6-methylsulfonyl-3-[6-(2-methyltetrazol-5-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-(2-methyltetrazol-5-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 575.62 g/mol, XLogP of 0.64, 5 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[7-amino-6-methylsulfonyl-3-[6-(2-methyltetrazol-5-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 77261257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).