2-[2-[[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]pyrrolidine-1-carbonyl]-4-(cyclopropylamino)but-2-enenitrile

C32H33N7O2 — CID 123190774

About 2-[2-[[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]pyrrolidine-1-carbonyl]-4-(cyclopropylamino)but-2-enenitrile

2-[2-[[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]pyrrolidine-1-carbonyl]-4-(cyclopropylamino)but-2-enenitrile (PubChem CID 123190774) has the molecular formula C32H33N7O2 and a molecular weight of 547.66 g/mol. Its IUPAC name is 2-[2-[[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]pyrrolidine-1-carbonyl]-4-(cyclopropylamino)but-2-enenitrile.

Molecular Properties

• Compound Name: 2-[2-[[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]pyrrolidine-1-carbonyl]-4-(cyclopropylamino)but-2-enenitrile
• PubChem CID: 123190774
• Molecular Formula: C32H33N7O2
• Molecular Weight: 547.66 g/mol
• Exact Mass: 547.27
• IUPAC Name: 2-[2-[[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]pyrrolidine-1-carbonyl]-4-(cyclopropylamino)but-2-enenitrile
• SMILES: Cc1c(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc2n1CC1CCCN1C(=O)C(C#N)=CCNC1CC1
• InChI: InChI=1S/C32H33N7O2/c1-21-28(22-9-13-27(14-10-22)41-26-7-3-2-4-8-26)29-30(34)36-20-37-31(29)39(21)19-25-6-5-17-38(25)32(40)23(18-33)15-16-35-24-11-12-24/h2-4,7-10,13-15,20,24-25,35H,5-6,11-12,16-17,19H2,1H3,(H2,34,36,37)
• InChIKey: NMNYJSXYMQTOAL-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 122.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.66
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
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-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]pyrrolidine-1-carbonyl]-4-(cyclopropylamino)but-2-enenitrile?

The IUPAC name of 2-[2-[[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]pyrrolidine-1-carbonyl]-4-(cyclopropylamino)but-2-enenitrile (CID 123190774) is 2-[2-[[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]pyrrolidine-1-carbonyl]-4-(cyclopropylamino)but-2-enenitrile.

What is the SMILES notation for 2-[2-[[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]pyrrolidine-1-carbonyl]-4-(cyclopropylamino)but-2-enenitrile?

The canonical SMILES for 2-[2-[[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]pyrrolidine-1-carbonyl]-4-(cyclopropylamino)but-2-enenitrile is Cc1c(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc2n1CC1CCCN1C(=O)C(C#N)=CCNC1CC1.

What is the InChIKey of 2-[2-[[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]pyrrolidine-1-carbonyl]-4-(cyclopropylamino)but-2-enenitrile?

The InChIKey is NMNYJSXYMQTOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N7O2/c1-21-28(22-9-13-27(14-10-22)41-26-7-3-2-4-8-26)29-30(34)36-20-37-31(29)39(21)19-25-6-5-17-38(25)32(40)23(18-33)15-16-35-24-11-12-24/h2-4,7-10,13-15,20,24-25,35H,5-6,11-12,16-17,19H2,1H3,(H2,34,36,37).

What are the key properties of 2-[2-[[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]pyrrolidine-1-carbonyl]-4-(cyclopropylamino)but-2-enenitrile?

2-[2-[[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]pyrrolidine-1-carbonyl]-4-(cyclopropylamino)but-2-enenitrile has a molecular weight of 547.66 g/mol, XLogP of 4.97, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]pyrrolidine-1-carbonyl]-4-(cyclopropylamino)but-2-enenitrile is sourced from PubChem (CID 123190774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).