1-[(1R,5S)-3-[3-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one

C30H28ClN7O2 — CID 177375155

About 1-[(1R,5S)-3-[3-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one

1-[(1R,5S)-3-[3-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one (PubChem CID 177375155) has the molecular formula C30H28ClN7O2 and a molecular weight of 554.05 g/mol. Its IUPAC name is 1-[(1R,5S)-3-[3-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(1R,5S)-3-[3-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
• PubChem CID: 177375155
• Molecular Formula: C30H28ClN7O2
• Molecular Weight: 554.05 g/mol
• Exact Mass: 553.20
• IUPAC Name: 1-[(1R,5S)-3-[3-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1[C@@H]2CC[C@H]1CC(n1nc(-c3ccc(Oc4ccc5c(c4)ncn5C)c(Cl)c3)c3c(C)ncnc31)C2
• InChI: InChI=1S/C30H28ClN7O2/c1-4-27(39)37-19-6-7-20(37)13-21(12-19)38-30-28(17(2)32-15-33-30)29(35-38)18-5-10-26(23(31)11-18)40-22-8-9-25-24(14-22)34-16-36(25)3/h4-5,8-11,14-16,19-21H,1,6-7,12-13H2,2-3H3/t19-,20+,21?
• InChIKey: JHULSUDSBNZWAW-WCRBZPEASA-N
• XLogP: 6.01
• TPSA: 90.96 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.05
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	0
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-[(1R,5S)-3-[3-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?

The IUPAC name of 1-[(1R,5S)-3-[3-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one (CID 177375155) is 1-[(1R,5S)-3-[3-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(1R,5S)-3-[3-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(1R,5S)-3-[3-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one is C=CC(=O)N1[C@@H]2CC[C@H]1CC(n1nc(-c3ccc(Oc4ccc5c(c4)ncn5C)c(Cl)c3)c3c(C)ncnc31)C2.

What is the InChIKey of 1-[(1R,5S)-3-[3-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?

The InChIKey is JHULSUDSBNZWAW-WCRBZPEASA-N. The full InChI is InChI=1S/C30H28ClN7O2/c1-4-27(39)37-19-6-7-20(37)13-21(12-19)38-30-28(17(2)32-15-33-30)29(35-38)18-5-10-26(23(31)11-18)40-22-8-9-25-24(14-22)34-16-36(25)3/h4-5,8-11,14-16,19-21H,1,6-7,12-13H2,2-3H3/t19-,20+,21?.

What are the key properties of 1-[(1R,5S)-3-[3-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?

1-[(1R,5S)-3-[3-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one has a molecular weight of 554.05 g/mol, XLogP of 6.01, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,5S)-3-[3-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one is sourced from PubChem (CID 177375155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).