1-[(2R)-4-[4-amino-3-[2-(4,6-difluoro-2-methyl-1H-benzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one

C24H22F2N8O2 — CID 170392341

About 1-[(2R)-4-[4-amino-3-[2-(4,6-difluoro-2-methyl-1H-benzimidazol-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-(4,6-difluoro-2-methyl-1H-benzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 170392341) has the molecular formula C24H22F2N8O2 and a molecular weight of 492.49 g/mol. Its IUPAC name is 1-[(2R)-4-[4-amino-3-[2-(4,6-difluoro-2-methyl-1H-benzimidazol-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-(4,6-difluoro-2-methyl-1H-benzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 170392341
• Molecular Formula: C24H22F2N8O2
• Molecular Weight: 492.49 g/mol
• Exact Mass: 492.18
• IUPAC Name: 1-[(2R)-4-[4-amino-3-[2-(4,6-difluoro-2-methyl-1H-benzimidazol-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#Cc3c(F)cc4[nH]c(C)nc4c3F)c3c(N)ncnc32)C[C@@H]1COC
• InChI: InChI=1S/C24H22F2N8O2/c1-4-19(35)33-9-13(7-14(33)10-36-3)34-24-20(23(27)28-11-29-24)17(32-34)6-5-15-16(25)8-18-22(21(15)26)31-12(2)30-18/h4,8,11,13-14H,1,7,9-10H2,2-3H3,(H,30,31)(H2,27,28,29)/t13?,14-/m1/s1
• InChIKey: XBDACRPLYHLPJQ-ARLHGKGLSA-N
• XLogP: 2.25
• TPSA: 127.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.49
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(4,6-difluoro-2-methyl-1H-benzimidazol-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-(4,6-difluoro-2-methyl-1H-benzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 170392341) is 1-[(2R)-4-[4-amino-3-[2-(4,6-difluoro-2-methyl-1H-benzimidazol-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-(4,6-difluoro-2-methyl-1H-benzimidazol-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-(4,6-difluoro-2-methyl-1H-benzimidazol-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#Cc3c(F)cc4[nH]c(C)nc4c3F)c3c(N)ncnc32)C[C@@H]1COC.

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

The InChIKey is XBDACRPLYHLPJQ-ARLHGKGLSA-N. The full InChI is InChI=1S/C24H22F2N8O2/c1-4-19(35)33-9-13(7-14(33)10-36-3)34-24-20(23(27)28-11-29-24)17(32-34)6-5-15-16(25)8-18-22(21(15)26)31-12(2)30-18/h4,8,11,13-14H,1,7,9-10H2,2-3H3,(H,30,31)(H2,27,28,29)/t13?,14-/m1/s1.

What are the key properties of 1-[(2R)-4-[4-amino-3-[2-(4,6-difluoro-2-methyl-1H-benzimidazol-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-(4,6-difluoro-2-methyl-1H-benzimidazol-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 492.49 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[4-amino-3-[2-(4,6-difluoro-2-methyl-1H-benzimidazol-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 170392341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).