2-[(2R)-2-[[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-3-[1-(methylamino)cyclopropyl]prop-2-enenitrile

C30H27F3N8O2 — CID 140635835

About 2-[(2R)-2-[[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-3-[1-(methylamino)cyclopropyl]prop-2-enenitrile

2-[(2R)-2-[[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-3-[1-(methylamino)cyclopropyl]prop-2-enenitrile (PubChem CID 140635835) has the molecular formula C30H27F3N8O2 and a molecular weight of 588.59 g/mol. Its IUPAC name is 2-[(2R)-2-[[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-3-[1-(methylamino)cyclopropyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-[(2R)-2-[[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-3-[1-(methylamino)cyclopropyl]prop-2-enenitrile
• PubChem CID: 140635835
• Molecular Formula: C30H27F3N8O2
• Molecular Weight: 588.59 g/mol
• Exact Mass: 588.22
• IUPAC Name: 2-[(2R)-2-[[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-3-[1-(methylamino)cyclopropyl]prop-2-enenitrile
• SMILES: CNC1(C=C(C#N)C(=O)N2CCC[C@@H]2Cn2nc(-c3ccc(Oc4cccc(F)c4F)cc3F)c3c(N)ncnc32)CC1
• InChI: InChI=1S/C30H27F3N8O2/c1-36-30(9-10-30)13-17(14-34)29(42)40-11-3-4-18(40)15-41-28-24(27(35)37-16-38-28)26(39-41)20-8-7-19(12-22(20)32)43-23-6-2-5-21(31)25(23)33/h2,5-8,12-13,16,18,36H,3-4,9-11,15H2,1H3,(H2,35,37,38)/t18-/m1/s1
• InChIKey: RYLUGFKKSWCGMS-GOSISDBHSA-N
• XLogP: 4.48
• TPSA: 134.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.59
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-3-[1-(methylamino)cyclopropyl]prop-2-enenitrile?

The IUPAC name of 2-[(2R)-2-[[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-3-[1-(methylamino)cyclopropyl]prop-2-enenitrile (CID 140635835) is 2-[(2R)-2-[[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-3-[1-(methylamino)cyclopropyl]prop-2-enenitrile.

What is the SMILES notation for 2-[(2R)-2-[[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-3-[1-(methylamino)cyclopropyl]prop-2-enenitrile?

The canonical SMILES for 2-[(2R)-2-[[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-3-[1-(methylamino)cyclopropyl]prop-2-enenitrile is CNC1(C=C(C#N)C(=O)N2CCC[C@@H]2Cn2nc(-c3ccc(Oc4cccc(F)c4F)cc3F)c3c(N)ncnc32)CC1.

What is the InChIKey of 2-[(2R)-2-[[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-3-[1-(methylamino)cyclopropyl]prop-2-enenitrile?

The InChIKey is RYLUGFKKSWCGMS-GOSISDBHSA-N. The full InChI is InChI=1S/C30H27F3N8O2/c1-36-30(9-10-30)13-17(14-34)29(42)40-11-3-4-18(40)15-41-28-24(27(35)37-16-38-28)26(39-41)20-8-7-19(12-22(20)32)43-23-6-2-5-21(31)25(23)33/h2,5-8,12-13,16,18,36H,3-4,9-11,15H2,1H3,(H2,35,37,38)/t18-/m1/s1.

What are the key properties of 2-[(2R)-2-[[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-3-[1-(methylamino)cyclopropyl]prop-2-enenitrile?

2-[(2R)-2-[[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-3-[1-(methylamino)cyclopropyl]prop-2-enenitrile has a molecular weight of 588.59 g/mol, XLogP of 4.48, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-2-[[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-3-[1-(methylamino)cyclopropyl]prop-2-enenitrile is sourced from PubChem (CID 140635835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).