2-[[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-iodopyridine-3-carboxamide

C28H25FIN7O — CID 67086567

About 2-[[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-iodopyridine-3-carboxamide

2-[[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-iodopyridine-3-carboxamide (PubChem CID 67086567) has the molecular formula C28H25FIN7O and a molecular weight of 621.46 g/mol. Its IUPAC name is 2-[[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-iodopyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-iodopyridine-3-carboxamide
• PubChem CID: 67086567
• Molecular Formula: C28H25FIN7O
• Molecular Weight: 621.46 g/mol
• Exact Mass: 621.11
• IUPAC Name: 2-[[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-iodopyridine-3-carboxamide
• SMILES: C[C@H](NC(=O)c1cc(I)cnc1NCc1ccc(-c2cn(C)c3ncnc(N)c23)cc1)c1ccc(F)cc1
• InChI: InChI=1S/C28H25FIN7O/c1-16(18-7-9-20(29)10-8-18)36-28(38)22-11-21(30)13-33-26(22)32-12-17-3-5-19(6-4-17)23-14-37(2)27-24(23)25(31)34-15-35-27/h3-11,13-16H,12H2,1-2H3,(H,32,33)(H,36,38)(H2,31,34,35)/t16-/m0/s1
• InChIKey: DPOOLHDAHSETTD-INIZCTEOSA-N
• XLogP: 5.46
• TPSA: 110.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.46
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-iodopyridine-3-carboxamide?

The IUPAC name of 2-[[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-iodopyridine-3-carboxamide (CID 67086567) is 2-[[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-iodopyridine-3-carboxamide.

What is the SMILES notation for 2-[[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-iodopyridine-3-carboxamide?

The canonical SMILES for 2-[[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-iodopyridine-3-carboxamide is C[C@H](NC(=O)c1cc(I)cnc1NCc1ccc(-c2cn(C)c3ncnc(N)c23)cc1)c1ccc(F)cc1.

What is the InChIKey of 2-[[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-iodopyridine-3-carboxamide?

The InChIKey is DPOOLHDAHSETTD-INIZCTEOSA-N. The full InChI is InChI=1S/C28H25FIN7O/c1-16(18-7-9-20(29)10-8-18)36-28(38)22-11-21(30)13-33-26(22)32-12-17-3-5-19(6-4-17)23-14-37(2)27-24(23)25(31)34-15-35-27/h3-11,13-16H,12H2,1-2H3,(H,32,33)(H,36,38)(H2,31,34,35)/t16-/m0/s1.

What are the key properties of 2-[[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-iodopyridine-3-carboxamide?

2-[[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-iodopyridine-3-carboxamide has a molecular weight of 621.46 g/mol, XLogP of 5.46, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-iodopyridine-3-carboxamide is sourced from PubChem (CID 67086567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).