1-[(2R)-4-[4-amino-3-[2-(2,3-dimethylbenzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one

C25H26N8O2 — CID 170389518

About 1-[(2R)-4-[4-amino-3-[2-(2,3-dimethylbenzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one

1-[(2R)-4-[4-amino-3-[2-(2,3-dimethylbenzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 170389518) has the molecular formula C25H26N8O2 and a molecular weight of 470.54 g/mol. Its IUPAC name is 1-[(2R)-4-[4-amino-3-[2-(2,3-dimethylbenzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-4-[4-amino-3-[2-(2,3-dimethylbenzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 170389518
• Molecular Formula: C25H26N8O2
• Molecular Weight: 470.54 g/mol
• Exact Mass: 470.22
• IUPAC Name: 1-[(2R)-4-[4-amino-3-[2-(2,3-dimethylbenzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC(n2nc(C#Cc3ccc4nc(C)n(C)c4c3)c3c(N)ncnc32)C[C@@H]1COC
• InChI: InChI=1S/C25H26N8O2/c1-5-22(34)32-12-17(11-18(32)13-35-4)33-25-23(24(26)27-14-28-25)20(30-33)9-7-16-6-8-19-21(10-16)31(3)15(2)29-19/h5-6,8,10,14,17-18H,1,11-13H2,2-4H3,(H2,26,27,28)/t17?,18-/m1/s1
• InChIKey: GPEJJEWFIUSBLI-QRWMCTBCSA-N
• XLogP: 1.98
• TPSA: 116.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.54
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[4-amino-3-[2-(2,3-dimethylbenzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2R)-4-[4-amino-3-[2-(2,3-dimethylbenzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 170389518) is 1-[(2R)-4-[4-amino-3-[2-(2,3-dimethylbenzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2R)-4-[4-amino-3-[2-(2,3-dimethylbenzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2R)-4-[4-amino-3-[2-(2,3-dimethylbenzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(n2nc(C#Cc3ccc4nc(C)n(C)c4c3)c3c(N)ncnc32)C[C@@H]1COC.

What is the InChIKey of 1-[(2R)-4-[4-amino-3-[2-(2,3-dimethylbenzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is GPEJJEWFIUSBLI-QRWMCTBCSA-N. The full InChI is InChI=1S/C25H26N8O2/c1-5-22(34)32-12-17(11-18(32)13-35-4)33-25-23(24(26)27-14-28-25)20(30-33)9-7-16-6-8-19-21(10-16)31(3)15(2)29-19/h5-6,8,10,14,17-18H,1,11-13H2,2-4H3,(H2,26,27,28)/t17?,18-/m1/s1.

What are the key properties of 1-[(2R)-4-[4-amino-3-[2-(2,3-dimethylbenzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?

1-[(2R)-4-[4-amino-3-[2-(2,3-dimethylbenzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 470.54 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[4-amino-3-[2-(2,3-dimethylbenzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 170389518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).