[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(2-bicyclo[2.2.1]hept-5-enyl)methanone

C30H30N6O2 — CID 121305323

About [(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(2-bicyclo[2.2.1]hept-5-enyl)methanone

[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(2-bicyclo[2.2.1]hept-5-enyl)methanone (PubChem CID 121305323) has the molecular formula C30H30N6O2 and a molecular weight of 506.61 g/mol. Its IUPAC name is [(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(2-bicyclo[2.2.1]hept-5-enyl)methanone.

Molecular Properties

• Compound Name: [(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(2-bicyclo[2.2.1]hept-5-enyl)methanone
• PubChem CID: 121305323
• Molecular Formula: C30H30N6O2
• Molecular Weight: 506.61 g/mol
• Exact Mass: 506.24
• IUPAC Name: [(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(2-bicyclo[2.2.1]hept-5-enyl)methanone
• SMILES: Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(C(=O)C2CC3C=CC2C3)C1
• InChI: InChI=1S/C30H30N6O2/c31-28-26-27(20-10-12-24(13-11-20)38-23-6-2-1-3-7-23)34-36(29(26)33-18-32-28)22-5-4-14-35(17-22)30(37)25-16-19-8-9-21(25)15-19/h1-3,6-13,18-19,21-22,25H,4-5,14-17H2,(H2,31,32,33)/t19?,21?,22-,25?/m1/s1
• InChIKey: RBBFHSMPRJTUAC-PIYUGUITSA-N
• XLogP: 5.24
• TPSA: 99.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.61
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(2-bicyclo[2.2.1]hept-5-enyl)methanone?

The IUPAC name of [(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(2-bicyclo[2.2.1]hept-5-enyl)methanone (CID 121305323) is [(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(2-bicyclo[2.2.1]hept-5-enyl)methanone.

What is the SMILES notation for [(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(2-bicyclo[2.2.1]hept-5-enyl)methanone?

The canonical SMILES for [(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(2-bicyclo[2.2.1]hept-5-enyl)methanone is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(C(=O)C2CC3C=CC2C3)C1.

What is the InChIKey of [(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(2-bicyclo[2.2.1]hept-5-enyl)methanone?

The InChIKey is RBBFHSMPRJTUAC-PIYUGUITSA-N. The full InChI is InChI=1S/C30H30N6O2/c31-28-26-27(20-10-12-24(13-11-20)38-23-6-2-1-3-7-23)34-36(29(26)33-18-32-28)22-5-4-14-35(17-22)30(37)25-16-19-8-9-21(25)15-19/h1-3,6-13,18-19,21-22,25H,4-5,14-17H2,(H2,31,32,33)/t19?,21?,22-,25?/m1/s1.

What are the key properties of [(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(2-bicyclo[2.2.1]hept-5-enyl)methanone?

[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(2-bicyclo[2.2.1]hept-5-enyl)methanone has a molecular weight of 506.61 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(2-bicyclo[2.2.1]hept-5-enyl)methanone is sourced from PubChem (CID 121305323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).