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

C30H29N9O3S — CID 53340522

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

[(1R,5R)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2-aminopyrimidin-4-yl)methanone (PubChem CID 53340522) has the molecular formula C30H29N9O3S and a molecular weight of 595.69 g/mol. Its IUPAC name is [(1R,5R)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2-aminopyrimidin-4-yl)methanone.

Molecular Properties

• Compound Name: [(1R,5R)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2-aminopyrimidin-4-yl)methanone
• PubChem CID: 53340522
• Molecular Formula: C30H29N9O3S
• Molecular Weight: 595.69 g/mol
• Exact Mass: 595.21
• IUPAC Name: [(1R,5R)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2-aminopyrimidin-4-yl)methanone
• SMILES: CS(=O)(=O)c1c(C2C[C@H]3CC[C@H](C2)N3C(=O)c2ccnc(N)n2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N
• InChI: InChI=1S/C30H29N9O3S/c1-43(41,42)26-25(19-13-20-8-9-21(14-19)38(20)29(40)24-11-12-33-30(32)36-24)37-28-22(16-35-39(28)27(26)31)18-7-10-23(34-15-18)17-5-3-2-4-6-17/h2-7,10-12,15-16,19-21H,8-9,13-14,31H2,1H3,(H2,32,33,36)/t20-,21-/m1/s1
• InChIKey: CPMRRRXCTVQFGR-NHCUHLMSSA-N
• XLogP: 3.37
• TPSA: 175.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.69
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of [(1R,5R)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2-aminopyrimidin-4-yl)methanone (CID 53340522) is [(1R,5R)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2-aminopyrimidin-4-yl)methanone.

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

The canonical SMILES for [(1R,5R)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2-aminopyrimidin-4-yl)methanone is CS(=O)(=O)c1c(C2C[C@H]3CC[C@H](C2)N3C(=O)c2ccnc(N)n2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.

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

The InChIKey is CPMRRRXCTVQFGR-NHCUHLMSSA-N. The full InChI is InChI=1S/C30H29N9O3S/c1-43(41,42)26-25(19-13-20-8-9-21(14-19)38(20)29(40)24-11-12-33-30(32)36-24)37-28-22(16-35-39(28)27(26)31)18-7-10-23(34-15-18)17-5-3-2-4-6-17/h2-7,10-12,15-16,19-21H,8-9,13-14,31H2,1H3,(H2,32,33,36)/t20-,21-/m1/s1.

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

[(1R,5R)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2-aminopyrimidin-4-yl)methanone has a molecular weight of 595.69 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,5R)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2-aminopyrimidin-4-yl)methanone is sourced from PubChem (CID 53340522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).