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

C27H26N10O3S — CID 118629409

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

[(1R,5S)-3-[7-amino-6-methylsulfonyl-3-(5-phenylpyrazin-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone (PubChem CID 118629409) has the molecular formula C27H26N10O3S and a molecular weight of 570.64 g/mol. Its IUPAC name is [(1R,5S)-3-[7-amino-6-methylsulfonyl-3-(5-phenylpyrazin-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone.

Molecular Properties

• Compound Name: [(1R,5S)-3-[7-amino-6-methylsulfonyl-3-(5-phenylpyrazin-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone
• PubChem CID: 118629409
• Molecular Formula: C27H26N10O3S
• Molecular Weight: 570.64 g/mol
• Exact Mass: 570.19
• IUPAC Name: [(1R,5S)-3-[7-amino-6-methylsulfonyl-3-(5-phenylpyrazin-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone
• SMILES: CS(=O)(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2cn[nH]n2)nc2c(-c3cnc(-c4ccccc4)cn3)cnn2c1N
• InChI: InChI=1S/C27H26N10O3S/c1-41(39,40)24-23(16-9-17-7-8-18(10-16)36(17)27(38)22-14-31-35-34-22)33-26-19(11-32-37(26)25(24)28)21-13-29-20(12-30-21)15-5-3-2-4-6-15/h2-6,11-14,16-18H,7-10,28H2,1H3,(H,31,34,35)/t16?,17-,18+
• InChIKey: DGUNQAMSIICLBP-AYHJJNSGSA-N
• XLogP: 2.51
• TPSA: 178.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.64
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of [(1R,5S)-3-[7-amino-6-methylsulfonyl-3-(5-phenylpyrazin-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone (CID 118629409) is [(1R,5S)-3-[7-amino-6-methylsulfonyl-3-(5-phenylpyrazin-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone.

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

The canonical SMILES for [(1R,5S)-3-[7-amino-6-methylsulfonyl-3-(5-phenylpyrazin-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone is CS(=O)(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2cn[nH]n2)nc2c(-c3cnc(-c4ccccc4)cn3)cnn2c1N.

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

The InChIKey is DGUNQAMSIICLBP-AYHJJNSGSA-N. The full InChI is InChI=1S/C27H26N10O3S/c1-41(39,40)24-23(16-9-17-7-8-18(10-16)36(17)27(38)22-14-31-35-34-22)33-26-19(11-32-37(26)25(24)28)21-13-29-20(12-30-21)15-5-3-2-4-6-15/h2-6,11-14,16-18H,7-10,28H2,1H3,(H,31,34,35)/t16?,17-,18+.

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

[(1R,5S)-3-[7-amino-6-methylsulfonyl-3-(5-phenylpyrazin-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone has a molecular weight of 570.64 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,5S)-3-[7-amino-6-methylsulfonyl-3-(5-phenylpyrazin-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone is sourced from PubChem (CID 118629409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).