(E)-2-[(2R)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile

C29H27N7O2 — CID 122362661

About (E)-2-[(2R)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile

(E)-2-[(2R)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile (PubChem CID 122362661) has the molecular formula C29H27N7O2 and a molecular weight of 505.58 g/mol. Its IUPAC name is (E)-2-[(2R)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-[(2R)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile
• PubChem CID: 122362661
• Molecular Formula: C29H27N7O2
• Molecular Weight: 505.58 g/mol
• Exact Mass: 505.22
• IUPAC Name: (E)-2-[(2R)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile
• SMILES: N#C/C(=C\C1CC1)C(=O)N1CCC[C@@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21
• InChI: InChI=1S/C29H27N7O2/c30-16-21(15-19-8-9-19)29(37)35-14-4-5-22(35)17-36-28-25(27(31)32-18-33-28)26(34-36)20-10-12-24(13-11-20)38-23-6-2-1-3-7-23/h1-3,6-7,10-13,15,18-19,22H,4-5,8-9,14,17H2,(H2,31,32,33)/b21-15+/t22-/m1/s1
• InChIKey: FPHXGYHQFBCZMT-ONQWYEKWSA-N
• XLogP: 4.72
• TPSA: 122.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.58
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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)-2-[(2R)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile?

The IUPAC name of (E)-2-[(2R)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile (CID 122362661) is (E)-2-[(2R)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile.

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

The canonical SMILES for (E)-2-[(2R)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile is N#C/C(=C\C1CC1)C(=O)N1CCC[C@@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21.

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

The InChIKey is FPHXGYHQFBCZMT-ONQWYEKWSA-N. The full InChI is InChI=1S/C29H27N7O2/c30-16-21(15-19-8-9-19)29(37)35-14-4-5-22(35)17-36-28-25(27(31)32-18-33-28)26(34-36)20-10-12-24(13-11-20)38-23-6-2-1-3-7-23/h1-3,6-7,10-13,15,18-19,22H,4-5,8-9,14,17H2,(H2,31,32,33)/b21-15+/t22-/m1/s1.

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

(E)-2-[(2R)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile has a molecular weight of 505.58 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[(2R)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile is sourced from PubChem (CID 122362661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).