1-[3-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2,3-dihydroxypropan-1-one

C29H30N6O4 — CID 77261138

About 1-[3-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2,3-dihydroxypropan-1-one

1-[3-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2,3-dihydroxypropan-1-one (PubChem CID 77261138) has the molecular formula C29H30N6O4 and a molecular weight of 526.60 g/mol. Its IUPAC name is 1-[3-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2,3-dihydroxypropan-1-one.

Molecular Properties

• Compound Name: 1-[3-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2,3-dihydroxypropan-1-one
• PubChem CID: 77261138
• Molecular Formula: C29H30N6O4
• Molecular Weight: 526.60 g/mol
• Exact Mass: 526.23
• IUPAC Name: 1-[3-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2,3-dihydroxypropan-1-one
• SMILES: CC(=O)c1c(C2CC3CCC(C2)N3C(=O)C(O)CO)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N
• InChI: InChI=1S/C29H30N6O4/c1-16(37)25-26(19-11-20-8-9-21(12-19)34(20)29(39)24(38)15-36)33-28-22(14-32-35(28)27(25)30)18-7-10-23(31-13-18)17-5-3-2-4-6-17/h2-7,10,13-14,19-21,24,36,38H,8-9,11-12,15,30H2,1H3
• InChIKey: ZAPCUUMMKRRBJH-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 146.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.60
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2,3-dihydroxypropan-1-one?

The IUPAC name of 1-[3-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2,3-dihydroxypropan-1-one (CID 77261138) is 1-[3-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2,3-dihydroxypropan-1-one.

What is the SMILES notation for 1-[3-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2,3-dihydroxypropan-1-one?

The canonical SMILES for 1-[3-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2,3-dihydroxypropan-1-one is CC(=O)c1c(C2CC3CCC(C2)N3C(=O)C(O)CO)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.

What is the InChIKey of 1-[3-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2,3-dihydroxypropan-1-one?

The InChIKey is ZAPCUUMMKRRBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O4/c1-16(37)25-26(19-11-20-8-9-21(12-19)34(20)29(39)24(38)15-36)33-28-22(14-32-35(28)27(25)30)18-7-10-23(31-13-18)17-5-3-2-4-6-17/h2-7,10,13-14,19-21,24,36,38H,8-9,11-12,15,30H2,1H3.

What are the key properties of 1-[3-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2,3-dihydroxypropan-1-one?

1-[3-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2,3-dihydroxypropan-1-one has a molecular weight of 526.60 g/mol, XLogP of 2.83, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2,3-dihydroxypropan-1-one is sourced from PubChem (CID 77261138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).