1-[2-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-5-azatricyclo[4.2.0.01,4]octan-5-yl]-2-hydroxy-2-methylpropan-1-one

C30H30N6O3 — CID 123224191

About 1-[2-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-5-azatricyclo[4.2.0.01,4]octan-5-yl]-2-hydroxy-2-methylpropan-1-one

1-[2-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-5-azatricyclo[4.2.0.01,4]octan-5-yl]-2-hydroxy-2-methylpropan-1-one (PubChem CID 123224191) has the molecular formula C30H30N6O3 and a molecular weight of 522.61 g/mol. Its IUPAC name is 1-[2-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-5-azatricyclo[4.2.0.01,4]octan-5-yl]-2-hydroxy-2-methylpropan-1-one.

Molecular Properties

• Compound Name: 1-[2-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-5-azatricyclo[4.2.0.01,4]octan-5-yl]-2-hydroxy-2-methylpropan-1-one
• PubChem CID: 123224191
• Molecular Formula: C30H30N6O3
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.24
• IUPAC Name: 1-[2-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-5-azatricyclo[4.2.0.01,4]octan-5-yl]-2-hydroxy-2-methylpropan-1-one
• SMILES: CC(=O)c1c(C2CC3N(C(=O)C(C)(C)O)C4CCC243)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N
• InChI: InChI=1S/C30H30N6O3/c1-16(37)24-25(20-13-23-30(20)12-11-22(30)35(23)28(38)29(2,3)39)34-27-19(15-33-36(27)26(24)31)18-9-10-21(32-14-18)17-7-5-4-6-8-17/h4-10,14-15,20,22-23,39H,11-13,31H2,1-3H3
• InChIKey: JRNZMTIZDUCFDP-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 126.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-5-azatricyclo[4.2.0.01,4]octan-5-yl]-2-hydroxy-2-methylpropan-1-one?

The IUPAC name of 1-[2-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-5-azatricyclo[4.2.0.01,4]octan-5-yl]-2-hydroxy-2-methylpropan-1-one (CID 123224191) is 1-[2-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-5-azatricyclo[4.2.0.01,4]octan-5-yl]-2-hydroxy-2-methylpropan-1-one.

What is the SMILES notation for 1-[2-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-5-azatricyclo[4.2.0.01,4]octan-5-yl]-2-hydroxy-2-methylpropan-1-one?

The canonical SMILES for 1-[2-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-5-azatricyclo[4.2.0.01,4]octan-5-yl]-2-hydroxy-2-methylpropan-1-one is CC(=O)c1c(C2CC3N(C(=O)C(C)(C)O)C4CCC243)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.

What is the InChIKey of 1-[2-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-5-azatricyclo[4.2.0.01,4]octan-5-yl]-2-hydroxy-2-methylpropan-1-one?

The InChIKey is JRNZMTIZDUCFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O3/c1-16(37)24-25(20-13-23-30(20)12-11-22(30)35(23)28(38)29(2,3)39)34-27-19(15-33-36(27)26(24)31)18-9-10-21(32-14-18)17-7-5-4-6-8-17/h4-10,14-15,20,22-23,39H,11-13,31H2,1-3H3.

What are the key properties of 1-[2-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-5-azatricyclo[4.2.0.01,4]octan-5-yl]-2-hydroxy-2-methylpropan-1-one?

1-[2-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-5-azatricyclo[4.2.0.01,4]octan-5-yl]-2-hydroxy-2-methylpropan-1-one has a molecular weight of 522.61 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-5-azatricyclo[4.2.0.01,4]octan-5-yl]-2-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 123224191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).