1-[(1S,5S)-7-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-9-azatricyclo[3.3.1.03,9]nonan-3-yl]prop-2-en-1-one

C28H26N6O2 — CID 130271839

About 1-[(1S,5S)-7-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-9-azatricyclo[3.3.1.03,9]nonan-3-yl]prop-2-en-1-one

1-[(1S,5S)-7-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-9-azatricyclo[3.3.1.03,9]nonan-3-yl]prop-2-en-1-one (PubChem CID 130271839) has the molecular formula C28H26N6O2 and a molecular weight of 478.56 g/mol. Its IUPAC name is 1-[(1S,5S)-7-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-9-azatricyclo[3.3.1.03,9]nonan-3-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(1S,5S)-7-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-9-azatricyclo[3.3.1.03,9]nonan-3-yl]prop-2-en-1-one
• PubChem CID: 130271839
• Molecular Formula: C28H26N6O2
• Molecular Weight: 478.56 g/mol
• Exact Mass: 478.21
• IUPAC Name: 1-[(1S,5S)-7-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-9-azatricyclo[3.3.1.03,9]nonan-3-yl]prop-2-en-1-one
• SMILES: C=CC(=O)C12C[C@@H]3CC(n4nc(-c5ccc(Oc6ccccc6)cc5)c5c(N)ncnc54)C[C@@H](C1)N32
• InChI: InChI=1S/C28H26N6O2/c1-2-23(35)28-14-19-12-18(13-20(15-28)33(19)28)34-27-24(26(29)30-16-31-27)25(32-34)17-8-10-22(11-9-17)36-21-6-4-3-5-7-21/h2-11,16,18-20H,1,12-15H2,(H2,29,30,31)/t18?,19-,20-,28?/m0/s1
• InChIKey: URTVJUDGXQESFP-HNTMYALJSA-N
• XLogP: 4.54
• TPSA: 99.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.56
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5S)-7-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-9-azatricyclo[3.3.1.03,9]nonan-3-yl]prop-2-en-1-one?

The IUPAC name of 1-[(1S,5S)-7-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-9-azatricyclo[3.3.1.03,9]nonan-3-yl]prop-2-en-1-one (CID 130271839) is 1-[(1S,5S)-7-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-9-azatricyclo[3.3.1.03,9]nonan-3-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(1S,5S)-7-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-9-azatricyclo[3.3.1.03,9]nonan-3-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(1S,5S)-7-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-9-azatricyclo[3.3.1.03,9]nonan-3-yl]prop-2-en-1-one is C=CC(=O)C12C[C@@H]3CC(n4nc(-c5ccc(Oc6ccccc6)cc5)c5c(N)ncnc54)C[C@@H](C1)N32.

What is the InChIKey of 1-[(1S,5S)-7-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-9-azatricyclo[3.3.1.03,9]nonan-3-yl]prop-2-en-1-one?

The InChIKey is URTVJUDGXQESFP-HNTMYALJSA-N. The full InChI is InChI=1S/C28H26N6O2/c1-2-23(35)28-14-19-12-18(13-20(15-28)33(19)28)34-27-24(26(29)30-16-31-27)25(32-34)17-8-10-22(11-9-17)36-21-6-4-3-5-7-21/h2-11,16,18-20H,1,12-15H2,(H2,29,30,31)/t18?,19-,20-,28?/m0/s1.

What are the key properties of 1-[(1S,5S)-7-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-9-azatricyclo[3.3.1.03,9]nonan-3-yl]prop-2-en-1-one?

1-[(1S,5S)-7-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-9-azatricyclo[3.3.1.03,9]nonan-3-yl]prop-2-en-1-one has a molecular weight of 478.56 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,5S)-7-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-9-azatricyclo[3.3.1.03,9]nonan-3-yl]prop-2-en-1-one is sourced from PubChem (CID 130271839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).