[5-(aminomethyl)-1H-pyrazol-3-yl]-[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]methanone

C30H31N9O3S — CID 140602956

About [5-(aminomethyl)-1H-pyrazol-3-yl]-[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]methanone

[5-(aminomethyl)-1H-pyrazol-3-yl]-[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]methanone (PubChem CID 140602956) has the molecular formula C30H31N9O3S and a molecular weight of 597.71 g/mol. Its IUPAC name is [5-(aminomethyl)-1H-pyrazol-3-yl]-[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]methanone.

Molecular Properties

• Compound Name: [5-(aminomethyl)-1H-pyrazol-3-yl]-[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]methanone
• PubChem CID: 140602956
• Molecular Formula: C30H31N9O3S
• Molecular Weight: 597.71 g/mol
• Exact Mass: 597.23
• IUPAC Name: [5-(aminomethyl)-1H-pyrazol-3-yl]-[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]methanone
• SMILES: CS(=O)(=O)c1c(C2CC3CCC(C2)N3C(=O)c2cc(CN)[nH]n2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N
• InChI: InChI=1S/C30H31N9O3S/c1-43(41,42)27-26(19-11-21-8-9-22(12-19)38(21)30(40)25-13-20(14-31)36-37-25)35-29-23(16-34-39(29)28(27)32)18-7-10-24(33-15-18)17-5-3-2-4-6-17/h2-7,10,13,15-16,19,21-22H,8-9,11-12,14,31-32H2,1H3,(H,36,37)
• InChIKey: MAWAMQFWAZUIMD-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 178.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.71
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [5-(aminomethyl)-1H-pyrazol-3-yl]-[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]methanone?

The IUPAC name of [5-(aminomethyl)-1H-pyrazol-3-yl]-[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]methanone (CID 140602956) is [5-(aminomethyl)-1H-pyrazol-3-yl]-[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]methanone.

What is the SMILES notation for [5-(aminomethyl)-1H-pyrazol-3-yl]-[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]methanone?

The canonical SMILES for [5-(aminomethyl)-1H-pyrazol-3-yl]-[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]methanone is CS(=O)(=O)c1c(C2CC3CCC(C2)N3C(=O)c2cc(CN)[nH]n2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.

What is the InChIKey of [5-(aminomethyl)-1H-pyrazol-3-yl]-[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]methanone?

The InChIKey is MAWAMQFWAZUIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N9O3S/c1-43(41,42)27-26(19-11-21-8-9-22(12-19)38(21)30(40)25-13-20(14-31)36-37-25)35-29-23(16-34-39(29)28(27)32)18-7-10-24(33-15-18)17-5-3-2-4-6-17/h2-7,10,13,15-16,19,21-22H,8-9,11-12,14,31-32H2,1H3,(H,36,37).

What are the key properties of [5-(aminomethyl)-1H-pyrazol-3-yl]-[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]methanone?

[5-(aminomethyl)-1H-pyrazol-3-yl]-[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]methanone has a molecular weight of 597.71 g/mol, XLogP of 3.18, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(aminomethyl)-1H-pyrazol-3-yl]-[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]methanone is sourced from PubChem (CID 140602956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).