N-[4-[4-amino-7-methyl-5-[4-(pyrrolidin-1-ylsulfonimidoyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide

C27H29N7O2S — CID 155308945

About N-[4-[4-amino-7-methyl-5-[4-(pyrrolidin-1-ylsulfonimidoyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide

N-[4-[4-amino-7-methyl-5-[4-(pyrrolidin-1-ylsulfonimidoyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (PubChem CID 155308945) has the molecular formula C27H29N7O2S and a molecular weight of 515.64 g/mol. Its IUPAC name is N-[4-[4-amino-7-methyl-5-[4-(pyrrolidin-1-ylsulfonimidoyl)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-(pyrrolidin-1-ylsulfonimidoyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
• PubChem CID: 155308945
• Molecular Formula: C27H29N7O2S
• Molecular Weight: 515.64 g/mol
• Exact Mass: 515.21
• IUPAC Name: N-[4-[4-amino-7-methyl-5-[4-(pyrrolidin-1-ylsulfonimidoyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
• SMILES: [H]N=S(=O)(c1ccc(-c2c(-c3ccc(NC(=O)C(=C)C)cc3)n(C)c3ncnc(N)c23)cc1)N1CCCC1
• InChI: InChI=1S/C27H29N7O2S/c1-17(2)27(35)32-20-10-6-19(7-11-20)24-22(23-25(28)30-16-31-26(23)33(24)3)18-8-12-21(13-9-18)37(29,36)34-14-4-5-15-34/h6-13,16,29H,1,4-5,14-15H2,2-3H3,(H,32,35)(H2,28,30,31)
• InChIKey: MUYWBWUTFTZLKC-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 129.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.64
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	3
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-(pyrrolidin-1-ylsulfonimidoyl)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-(pyrrolidin-1-ylsulfonimidoyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (CID 155308945) is N-[4-[4-amino-7-methyl-5-[4-(pyrrolidin-1-ylsulfonimidoyl)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-(pyrrolidin-1-ylsulfonimidoyl)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-(pyrrolidin-1-ylsulfonimidoyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is [H]N=S(=O)(c1ccc(-c2c(-c3ccc(NC(=O)C(=C)C)cc3)n(C)c3ncnc(N)c23)cc1)N1CCCC1.

What is the InChIKey of N-[4-[4-amino-7-methyl-5-[4-(pyrrolidin-1-ylsulfonimidoyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

The InChIKey is MUYWBWUTFTZLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O2S/c1-17(2)27(35)32-20-10-6-19(7-11-20)24-22(23-25(28)30-16-31-26(23)33(24)3)18-8-12-21(13-9-18)37(29,36)34-14-4-5-15-34/h6-13,16,29H,1,4-5,14-15H2,2-3H3,(H,32,35)(H2,28,30,31).

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

N-[4-[4-amino-7-methyl-5-[4-(pyrrolidin-1-ylsulfonimidoyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide has a molecular weight of 515.64 g/mol, XLogP of 4.82, 6 rotatable bonds, 3 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-(pyrrolidin-1-ylsulfonimidoyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 155308945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).