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

C27H28N6O3S — CID 155309504

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

N-[4-[4-amino-7-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (PubChem CID 155309504) has the molecular formula C27H28N6O3S and a molecular weight of 516.63 g/mol. Its IUPAC name is N-[4-[4-amino-7-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)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-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
• PubChem CID: 155309504
• Molecular Formula: C27H28N6O3S
• Molecular Weight: 516.63 g/mol
• Exact Mass: 516.19
• IUPAC Name: N-[4-[4-amino-7-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
• SMILES: C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(S(=O)(=O)N4CCCC4)cc3)c3c(N)ncnc3n2C)cc1
• InChI: InChI=1S/C27H28N6O3S/c1-17(2)27(34)31-20-10-6-19(7-11-20)24-22(23-25(28)29-16-30-26(23)32(24)3)18-8-12-21(13-9-18)37(35,36)33-14-4-5-15-33/h6-13,16H,1,4-5,14-15H2,2-3H3,(H,31,34)(H2,28,29,30)
• InChIKey: HJSYBSVORYLFFQ-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 123.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.63
LogP ≤ 5	4.18
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-pyrrolidin-1-ylsulfonylphenyl)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-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (CID 155309504) is N-[4-[4-amino-7-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)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-ylsulfonylphenyl)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-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(S(=O)(=O)N4CCCC4)cc3)c3c(N)ncnc3n2C)cc1.

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

The InChIKey is HJSYBSVORYLFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O3S/c1-17(2)27(34)31-20-10-6-19(7-11-20)24-22(23-25(28)29-16-30-26(23)32(24)3)18-8-12-21(13-9-18)37(35,36)33-14-4-5-15-33/h6-13,16H,1,4-5,14-15H2,2-3H3,(H,31,34)(H2,28,29,30).

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

N-[4-[4-amino-7-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide has a molecular weight of 516.63 g/mol, XLogP of 4.18, 6 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-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 155309504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).