[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]-[(3R)-morpholin-3-yl]methanone

C30H33N7O4S — CID 140602931

About [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]-[(3R)-morpholin-3-yl]methanone

[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]-[(3R)-morpholin-3-yl]methanone (PubChem CID 140602931) has the molecular formula C30H33N7O4S and a molecular weight of 587.71 g/mol. Its IUPAC name is [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]-[(3R)-morpholin-3-yl]methanone.

Molecular Properties

• Compound Name: [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]-[(3R)-morpholin-3-yl]methanone
• PubChem CID: 140602931
• Molecular Formula: C30H33N7O4S
• Molecular Weight: 587.71 g/mol
• Exact Mass: 587.23
• IUPAC Name: [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]-[(3R)-morpholin-3-yl]methanone
• SMILES: CS(=O)(=O)c1c(C2CC3CCC(C2)N3C(=O)[C@H]2COCCN2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N
• InChI: InChI=1S/C30H33N7O4S/c1-42(39,40)27-26(20-13-21-8-9-22(14-20)36(21)30(38)25-17-41-12-11-32-25)35-29-23(16-34-37(29)28(27)31)19-7-10-24(33-15-19)18-5-3-2-4-6-18/h2-7,10,15-16,20-22,25,32H,8-9,11-14,17,31H2,1H3/t20?,21?,22?,25-/m1/s1
• InChIKey: GURXSRUTTZGKHH-NXGWVLSSSA-N
• XLogP: 2.67
• TPSA: 144.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.71
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [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]-[(3R)-morpholin-3-yl]methanone?

The IUPAC name of [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]-[(3R)-morpholin-3-yl]methanone (CID 140602931) is [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]-[(3R)-morpholin-3-yl]methanone.

What is the SMILES notation for [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]-[(3R)-morpholin-3-yl]methanone?

The canonical SMILES for [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]-[(3R)-morpholin-3-yl]methanone is CS(=O)(=O)c1c(C2CC3CCC(C2)N3C(=O)[C@H]2COCCN2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.

What is the InChIKey of [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]-[(3R)-morpholin-3-yl]methanone?

The InChIKey is GURXSRUTTZGKHH-NXGWVLSSSA-N. The full InChI is InChI=1S/C30H33N7O4S/c1-42(39,40)27-26(20-13-21-8-9-22(14-20)36(21)30(38)25-17-41-12-11-32-25)35-29-23(16-34-37(29)28(27)31)19-7-10-24(33-15-19)18-5-3-2-4-6-18/h2-7,10,15-16,20-22,25,32H,8-9,11-14,17,31H2,1H3/t20?,21?,22?,25-/m1/s1.

What are the key properties of [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]-[(3R)-morpholin-3-yl]methanone?

[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]-[(3R)-morpholin-3-yl]methanone has a molecular weight of 587.71 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [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]-[(3R)-morpholin-3-yl]methanone is sourced from PubChem (CID 140602931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).