1-[(2R)-4-[4-amino-3-[2-(1-ethyl-6,7-difluorobenzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one

C25H24F2N8O2 — CID 170393528

About 1-[(2R)-4-[4-amino-3-[2-(1-ethyl-6,7-difluorobenzimidazol-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-(1-ethyl-6,7-difluorobenzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 170393528) has the molecular formula C25H24F2N8O2 and a molecular weight of 506.52 g/mol. Its IUPAC name is 1-[(2R)-4-[4-amino-3-[2-(1-ethyl-6,7-difluorobenzimidazol-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-(1-ethyl-6,7-difluorobenzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 170393528
• Molecular Formula: C25H24F2N8O2
• Molecular Weight: 506.52 g/mol
• Exact Mass: 506.20
• IUPAC Name: 1-[(2R)-4-[4-amino-3-[2-(1-ethyl-6,7-difluorobenzimidazol-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#Cc3cc4ncn(CC)c4c(F)c3F)c3c(N)ncnc32)C[C@@H]1COC
• InChI: InChI=1S/C25H24F2N8O2/c1-4-19(36)34-10-15(9-16(34)11-37-3)35-25-20(24(28)29-12-30-25)17(32-35)7-6-14-8-18-23(22(27)21(14)26)33(5-2)13-31-18/h4,8,12-13,15-16H,1,5,9-11H2,2-3H3,(H2,28,29,30)/t15?,16-/m1/s1
• InChIKey: RHZLBXABWDUYOV-OEMAIJDKSA-N
• XLogP: 2.43
• TPSA: 116.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.52
LogP ≤ 5	2.43
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-(1-ethyl-6,7-difluorobenzimidazol-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-(1-ethyl-6,7-difluorobenzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 170393528) is 1-[(2R)-4-[4-amino-3-[2-(1-ethyl-6,7-difluorobenzimidazol-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-(1-ethyl-6,7-difluorobenzimidazol-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-(1-ethyl-6,7-difluorobenzimidazol-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#Cc3cc4ncn(CC)c4c(F)c3F)c3c(N)ncnc32)C[C@@H]1COC.

What is the InChIKey of 1-[(2R)-4-[4-amino-3-[2-(1-ethyl-6,7-difluorobenzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is RHZLBXABWDUYOV-OEMAIJDKSA-N. The full InChI is InChI=1S/C25H24F2N8O2/c1-4-19(36)34-10-15(9-16(34)11-37-3)35-25-20(24(28)29-12-30-25)17(32-35)7-6-14-8-18-23(22(27)21(14)26)33(5-2)13-31-18/h4,8,12-13,15-16H,1,5,9-11H2,2-3H3,(H2,28,29,30)/t15?,16-/m1/s1.

What are the key properties of 1-[(2R)-4-[4-amino-3-[2-(1-ethyl-6,7-difluorobenzimidazol-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-(1-ethyl-6,7-difluorobenzimidazol-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 506.52 g/mol, XLogP of 2.43, 5 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-(1-ethyl-6,7-difluorobenzimidazol-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 170393528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).