N-[4-[4-amino-5-[2-(3-fluorophenyl)-1,3-thiazol-5-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide

C26H21FN6OS — CID 155310004

About N-[4-[4-amino-5-[2-(3-fluorophenyl)-1,3-thiazol-5-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide

N-[4-[4-amino-5-[2-(3-fluorophenyl)-1,3-thiazol-5-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (PubChem CID 155310004) has the molecular formula C26H21FN6OS and a molecular weight of 484.56 g/mol. Its IUPAC name is N-[4-[4-amino-5-[2-(3-fluorophenyl)-1,3-thiazol-5-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-5-[2-(3-fluorophenyl)-1,3-thiazol-5-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
• PubChem CID: 155310004
• Molecular Formula: C26H21FN6OS
• Molecular Weight: 484.56 g/mol
• Exact Mass: 484.15
• IUPAC Name: N-[4-[4-amino-5-[2-(3-fluorophenyl)-1,3-thiazol-5-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
• SMILES: C=C(C)C(=O)Nc1ccc(-c2c(-c3cnc(-c4cccc(F)c4)s3)c3c(N)ncnc3n2C)cc1
• InChI: InChI=1S/C26H21FN6OS/c1-14(2)25(34)32-18-9-7-15(8-10-18)22-20(21-23(28)30-13-31-24(21)33(22)3)19-12-29-26(35-19)16-5-4-6-17(27)11-16/h4-13H,1H2,2-3H3,(H,32,34)(H2,28,30,31)
• InChIKey: DMYDHIVEMJAVSJ-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 98.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.56
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-5-[2-(3-fluorophenyl)-1,3-thiazol-5-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

The IUPAC name of N-[4-[4-amino-5-[2-(3-fluorophenyl)-1,3-thiazol-5-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (CID 155310004) is N-[4-[4-amino-5-[2-(3-fluorophenyl)-1,3-thiazol-5-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide.

What is the SMILES notation for N-[4-[4-amino-5-[2-(3-fluorophenyl)-1,3-thiazol-5-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

The canonical SMILES for N-[4-[4-amino-5-[2-(3-fluorophenyl)-1,3-thiazol-5-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1ccc(-c2c(-c3cnc(-c4cccc(F)c4)s3)c3c(N)ncnc3n2C)cc1.

What is the InChIKey of N-[4-[4-amino-5-[2-(3-fluorophenyl)-1,3-thiazol-5-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

The InChIKey is DMYDHIVEMJAVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN6OS/c1-14(2)25(34)32-18-9-7-15(8-10-18)22-20(21-23(28)30-13-31-24(21)33(22)3)19-12-29-26(35-19)16-5-4-6-17(27)11-16/h4-13H,1H2,2-3H3,(H,32,34)(H2,28,30,31).

What are the key properties of N-[4-[4-amino-5-[2-(3-fluorophenyl)-1,3-thiazol-5-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

N-[4-[4-amino-5-[2-(3-fluorophenyl)-1,3-thiazol-5-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide has a molecular weight of 484.56 g/mol, XLogP of 5.66, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-5-[2-(3-fluorophenyl)-1,3-thiazol-5-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 155310004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).