2-[(2R)-2-[[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]pyrrolidine-1-carbonyl]-4-(dimethylamino)-4-methylpent-2-enenitrile

C32H35N7O2 — CID 71015897

About 2-[(2R)-2-[[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]pyrrolidine-1-carbonyl]-4-(dimethylamino)-4-methylpent-2-enenitrile

2-[(2R)-2-[[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]pyrrolidine-1-carbonyl]-4-(dimethylamino)-4-methylpent-2-enenitrile (PubChem CID 71015897) has the molecular formula C32H35N7O2 and a molecular weight of 549.68 g/mol. Its IUPAC name is 2-[(2R)-2-[[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]pyrrolidine-1-carbonyl]-4-(dimethylamino)-4-methylpent-2-enenitrile.

Molecular Properties

• Compound Name: 2-[(2R)-2-[[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]pyrrolidine-1-carbonyl]-4-(dimethylamino)-4-methylpent-2-enenitrile
• PubChem CID: 71015897
• Molecular Formula: C32H35N7O2
• Molecular Weight: 549.68 g/mol
• Exact Mass: 549.29
• IUPAC Name: 2-[(2R)-2-[[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]pyrrolidine-1-carbonyl]-4-(dimethylamino)-4-methylpent-2-enenitrile
• SMILES: CN(C)C(C)(C)C=C(C#N)C(=O)N1CCC[C@@H]1Cn1cc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21
• InChI: InChI=1S/C32H35N7O2/c1-32(2,37(3)4)17-23(18-33)31(40)39-16-8-9-24(39)19-38-20-27(28-29(34)35-21-36-30(28)38)22-12-14-26(15-13-22)41-25-10-6-5-7-11-25/h5-7,10-15,17,20-21,24H,8-9,16,19H2,1-4H3,(H2,34,35,36)/t24-/m1/s1
• InChIKey: BJBBMHJDZCVALB-XMMPIXPASA-N
• XLogP: 5.25
• TPSA: 113.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.68
LogP ≤ 5	5.25
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 2-[(2R)-2-[[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]pyrrolidine-1-carbonyl]-4-(dimethylamino)-4-methylpent-2-enenitrile?

The IUPAC name of 2-[(2R)-2-[[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]pyrrolidine-1-carbonyl]-4-(dimethylamino)-4-methylpent-2-enenitrile (CID 71015897) is 2-[(2R)-2-[[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]pyrrolidine-1-carbonyl]-4-(dimethylamino)-4-methylpent-2-enenitrile.

What is the SMILES notation for 2-[(2R)-2-[[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]pyrrolidine-1-carbonyl]-4-(dimethylamino)-4-methylpent-2-enenitrile?

The canonical SMILES for 2-[(2R)-2-[[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]pyrrolidine-1-carbonyl]-4-(dimethylamino)-4-methylpent-2-enenitrile is CN(C)C(C)(C)C=C(C#N)C(=O)N1CCC[C@@H]1Cn1cc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21.

What is the InChIKey of 2-[(2R)-2-[[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]pyrrolidine-1-carbonyl]-4-(dimethylamino)-4-methylpent-2-enenitrile?

The InChIKey is BJBBMHJDZCVALB-XMMPIXPASA-N. The full InChI is InChI=1S/C32H35N7O2/c1-32(2,37(3)4)17-23(18-33)31(40)39-16-8-9-24(39)19-38-20-27(28-29(34)35-21-36-30(28)38)22-12-14-26(15-13-22)41-25-10-6-5-7-11-25/h5-7,10-15,17,20-21,24H,8-9,16,19H2,1-4H3,(H2,34,35,36)/t24-/m1/s1.

What are the key properties of 2-[(2R)-2-[[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]pyrrolidine-1-carbonyl]-4-(dimethylamino)-4-methylpent-2-enenitrile?

2-[(2R)-2-[[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]pyrrolidine-1-carbonyl]-4-(dimethylamino)-4-methylpent-2-enenitrile has a molecular weight of 549.68 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-2-[[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]pyrrolidine-1-carbonyl]-4-(dimethylamino)-4-methylpent-2-enenitrile is sourced from PubChem (CID 71015897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).