1-[7-amino-5-[1-(oxane-4-carbonyl)piperidin-4-yl]-3-(4-phenylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone

C31H33N5O3 — CID 90981790

About 1-[7-amino-5-[1-(oxane-4-carbonyl)piperidin-4-yl]-3-(4-phenylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone

1-[7-amino-5-[1-(oxane-4-carbonyl)piperidin-4-yl]-3-(4-phenylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 90981790) has the molecular formula C31H33N5O3 and a molecular weight of 523.64 g/mol. Its IUPAC name is 1-[7-amino-5-[1-(oxane-4-carbonyl)piperidin-4-yl]-3-(4-phenylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

• Compound Name: 1-[7-amino-5-[1-(oxane-4-carbonyl)piperidin-4-yl]-3-(4-phenylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
• PubChem CID: 90981790
• Molecular Formula: C31H33N5O3
• Molecular Weight: 523.64 g/mol
• Exact Mass: 523.26
• IUPAC Name: 1-[7-amino-5-[1-(oxane-4-carbonyl)piperidin-4-yl]-3-(4-phenylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
• SMILES: CC(=O)c1c(C2CCN(C(=O)C3CCOCC3)CC2)nc2c(-c3ccc(-c4ccccc4)cc3)cnn2c1N
• InChI: InChI=1S/C31H33N5O3/c1-20(37)27-28(24-11-15-35(16-12-24)31(38)25-13-17-39-18-14-25)34-30-26(19-33-36(30)29(27)32)23-9-7-22(8-10-23)21-5-3-2-4-6-21/h2-10,19,24-25H,11-18,32H2,1H3
• InChIKey: ZGOLGQZELSJYIA-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 102.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.64
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[7-amino-5-[1-(oxane-4-carbonyl)piperidin-4-yl]-3-(4-phenylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?

The IUPAC name of 1-[7-amino-5-[1-(oxane-4-carbonyl)piperidin-4-yl]-3-(4-phenylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 90981790) is 1-[7-amino-5-[1-(oxane-4-carbonyl)piperidin-4-yl]-3-(4-phenylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone.

What is the SMILES notation for 1-[7-amino-5-[1-(oxane-4-carbonyl)piperidin-4-yl]-3-(4-phenylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?

The canonical SMILES for 1-[7-amino-5-[1-(oxane-4-carbonyl)piperidin-4-yl]-3-(4-phenylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is CC(=O)c1c(C2CCN(C(=O)C3CCOCC3)CC2)nc2c(-c3ccc(-c4ccccc4)cc3)cnn2c1N.

What is the InChIKey of 1-[7-amino-5-[1-(oxane-4-carbonyl)piperidin-4-yl]-3-(4-phenylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?

The InChIKey is ZGOLGQZELSJYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O3/c1-20(37)27-28(24-11-15-35(16-12-24)31(38)25-13-17-39-18-14-25)34-30-26(19-33-36(30)29(27)32)23-9-7-22(8-10-23)21-5-3-2-4-6-21/h2-10,19,24-25H,11-18,32H2,1H3.

What are the key properties of 1-[7-amino-5-[1-(oxane-4-carbonyl)piperidin-4-yl]-3-(4-phenylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?

1-[7-amino-5-[1-(oxane-4-carbonyl)piperidin-4-yl]-3-(4-phenylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 523.64 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-amino-5-[1-(oxane-4-carbonyl)piperidin-4-yl]-3-(4-phenylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 90981790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).