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

C32H34FN7O2 — CID 78079014

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

2-[2-[[4-amino-5-(2-fluoro-4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]pyrrolidine-1-carbonyl]-4-(dimethylamino)-4-methylpent-2-enenitrile (PubChem CID 78079014) has the molecular formula C32H34FN7O2 and a molecular weight of 567.67 g/mol. Its IUPAC name is 2-[2-[[4-amino-5-(2-fluoro-4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]pyrrolidine-1-carbonyl]-4-(dimethylamino)-4-methylpent-2-enenitrile.

Molecular Properties

• Compound Name: 2-[2-[[4-amino-5-(2-fluoro-4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]pyrrolidine-1-carbonyl]-4-(dimethylamino)-4-methylpent-2-enenitrile
• PubChem CID: 78079014
• Molecular Formula: C32H34FN7O2
• Molecular Weight: 567.67 g/mol
• Exact Mass: 567.28
• IUPAC Name: 2-[2-[[4-amino-5-(2-fluoro-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)N1CCCC1Cn1cc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21
• InChI: InChI=1S/C32H34FN7O2/c1-32(2,38(3)4)16-21(17-34)31(41)40-14-8-9-22(40)18-39-19-26(28-29(35)36-20-37-30(28)39)25-13-12-24(15-27(25)33)42-23-10-6-5-7-11-23/h5-7,10-13,15-16,19-20,22H,8-9,14,18H2,1-4H3,(H2,35,36,37)
• InChIKey: OGWLOAWKWZUJRA-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 113.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.67
LogP ≤ 5	5.39
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-[2-[[4-amino-5-(2-fluoro-4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]pyrrolidine-1-carbonyl]-4-(dimethylamino)-4-methylpent-2-enenitrile?

The IUPAC name of 2-[2-[[4-amino-5-(2-fluoro-4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]pyrrolidine-1-carbonyl]-4-(dimethylamino)-4-methylpent-2-enenitrile (CID 78079014) is 2-[2-[[4-amino-5-(2-fluoro-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-[2-[[4-amino-5-(2-fluoro-4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]pyrrolidine-1-carbonyl]-4-(dimethylamino)-4-methylpent-2-enenitrile?

The canonical SMILES for 2-[2-[[4-amino-5-(2-fluoro-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)N1CCCC1Cn1cc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21.

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

The InChIKey is OGWLOAWKWZUJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN7O2/c1-32(2,38(3)4)16-21(17-34)31(41)40-14-8-9-22(40)18-39-19-26(28-29(35)36-20-37-30(28)39)25-13-12-24(15-27(25)33)42-23-10-6-5-7-11-23/h5-7,10-13,15-16,19-20,22H,8-9,14,18H2,1-4H3,(H2,35,36,37).

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

2-[2-[[4-amino-5-(2-fluoro-4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]pyrrolidine-1-carbonyl]-4-(dimethylamino)-4-methylpent-2-enenitrile has a molecular weight of 567.67 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-amino-5-(2-fluoro-4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]pyrrolidine-1-carbonyl]-4-(dimethylamino)-4-methylpent-2-enenitrile is sourced from PubChem (CID 78079014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).