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

C29H25F3N8O2 — CID 90001944

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

(E)-3-(1-aminocyclopropyl)-2-[(2R)-2-[[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]prop-2-enenitrile (PubChem CID 90001944) has the molecular formula C29H25F3N8O2 and a molecular weight of 574.57 g/mol. Its IUPAC name is (E)-3-(1-aminocyclopropyl)-2-[(2R)-2-[[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-(1-aminocyclopropyl)-2-[(2R)-2-[[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]prop-2-enenitrile
• PubChem CID: 90001944
• Molecular Formula: C29H25F3N8O2
• Molecular Weight: 574.57 g/mol
• Exact Mass: 574.21
• IUPAC Name: (E)-3-(1-aminocyclopropyl)-2-[(2R)-2-[[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]prop-2-enenitrile
• SMILES: N#C/C(=C\C1(N)CC1)C(=O)N1CCC[C@@H]1Cn1nc(-c2ccc(Oc3cccc(F)c3F)cc2F)c2c(N)ncnc21
• InChI: InChI=1S/C29H25F3N8O2/c30-20-4-1-5-22(24(20)32)42-18-6-7-19(21(31)11-18)25-23-26(34)36-15-37-27(23)40(38-25)14-17-3-2-10-39(17)28(41)16(13-33)12-29(35)8-9-29/h1,4-7,11-12,15,17H,2-3,8-10,14,35H2,(H2,34,36,37)/b16-12+/t17-/m1/s1
• InChIKey: MJDAGXIQKUEWKR-NWNNTGRJSA-N
• XLogP: 4.22
• TPSA: 148.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.57
LogP ≤ 5	4.22
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 (E)-3-(1-aminocyclopropyl)-2-[(2R)-2-[[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]prop-2-enenitrile?

The IUPAC name of (E)-3-(1-aminocyclopropyl)-2-[(2R)-2-[[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]prop-2-enenitrile (CID 90001944) is (E)-3-(1-aminocyclopropyl)-2-[(2R)-2-[[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]prop-2-enenitrile.

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

The canonical SMILES for (E)-3-(1-aminocyclopropyl)-2-[(2R)-2-[[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]prop-2-enenitrile is N#C/C(=C\C1(N)CC1)C(=O)N1CCC[C@@H]1Cn1nc(-c2ccc(Oc3cccc(F)c3F)cc2F)c2c(N)ncnc21.

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

The InChIKey is MJDAGXIQKUEWKR-NWNNTGRJSA-N. The full InChI is InChI=1S/C29H25F3N8O2/c30-20-4-1-5-22(24(20)32)42-18-6-7-19(21(31)11-18)25-23-26(34)36-15-37-27(23)40(38-25)14-17-3-2-10-39(17)28(41)16(13-33)12-29(35)8-9-29/h1,4-7,11-12,15,17H,2-3,8-10,14,35H2,(H2,34,36,37)/b16-12+/t17-/m1/s1.

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

(E)-3-(1-aminocyclopropyl)-2-[(2R)-2-[[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]prop-2-enenitrile has a molecular weight of 574.57 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(1-aminocyclopropyl)-2-[(2R)-2-[[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]prop-2-enenitrile is sourced from PubChem (CID 90001944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).