N-[4-[4-amino-7-methyl-5-[4-(3,3,3-trifluoropropylsulfonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide

C26H24F3N5O3S — CID 155309292

About N-[4-[4-amino-7-methyl-5-[4-(3,3,3-trifluoropropylsulfonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide

N-[4-[4-amino-7-methyl-5-[4-(3,3,3-trifluoropropylsulfonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (PubChem CID 155309292) has the molecular formula C26H24F3N5O3S and a molecular weight of 543.57 g/mol. Its IUPAC name is N-[4-[4-amino-7-methyl-5-[4-(3,3,3-trifluoropropylsulfonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-7-methyl-5-[4-(3,3,3-trifluoropropylsulfonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
• PubChem CID: 155309292
• Molecular Formula: C26H24F3N5O3S
• Molecular Weight: 543.57 g/mol
• Exact Mass: 543.16
• IUPAC Name: N-[4-[4-amino-7-methyl-5-[4-(3,3,3-trifluoropropylsulfonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
• SMILES: C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(S(=O)(=O)CCC(F)(F)F)cc3)c3c(N)ncnc3n2C)cc1
• InChI: InChI=1S/C26H24F3N5O3S/c1-15(2)25(35)33-18-8-4-17(5-9-18)22-20(21-23(30)31-14-32-24(21)34(22)3)16-6-10-19(11-7-16)38(36,37)13-12-26(27,28)29/h4-11,14H,1,12-13H2,2-3H3,(H,33,35)(H2,30,31,32)
• InChIKey: XKADMHICSYIEKQ-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 119.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.57
LogP ≤ 5	5.13
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-7-methyl-5-[4-(3,3,3-trifluoropropylsulfonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

The IUPAC name of N-[4-[4-amino-7-methyl-5-[4-(3,3,3-trifluoropropylsulfonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (CID 155309292) is N-[4-[4-amino-7-methyl-5-[4-(3,3,3-trifluoropropylsulfonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide.

What is the SMILES notation for N-[4-[4-amino-7-methyl-5-[4-(3,3,3-trifluoropropylsulfonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

The canonical SMILES for N-[4-[4-amino-7-methyl-5-[4-(3,3,3-trifluoropropylsulfonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(S(=O)(=O)CCC(F)(F)F)cc3)c3c(N)ncnc3n2C)cc1.

What is the InChIKey of N-[4-[4-amino-7-methyl-5-[4-(3,3,3-trifluoropropylsulfonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

The InChIKey is XKADMHICSYIEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N5O3S/c1-15(2)25(35)33-18-8-4-17(5-9-18)22-20(21-23(30)31-14-32-24(21)34(22)3)16-6-10-19(11-7-16)38(36,37)13-12-26(27,28)29/h4-11,14H,1,12-13H2,2-3H3,(H,33,35)(H2,30,31,32).

What are the key properties of N-[4-[4-amino-7-methyl-5-[4-(3,3,3-trifluoropropylsulfonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

N-[4-[4-amino-7-methyl-5-[4-(3,3,3-trifluoropropylsulfonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide has a molecular weight of 543.57 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-7-methyl-5-[4-(3,3,3-trifluoropropylsulfonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 155309292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).