4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(1-methyl-2-oxopyrrolidin-3-yl)benzamide

C29H29N7O3 — CID 155309183

About 4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(1-methyl-2-oxopyrrolidin-3-yl)benzamide

4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(1-methyl-2-oxopyrrolidin-3-yl)benzamide (PubChem CID 155309183) has the molecular formula C29H29N7O3 and a molecular weight of 523.60 g/mol. Its IUPAC name is 4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(1-methyl-2-oxopyrrolidin-3-yl)benzamide.

Molecular Properties

• Compound Name: 4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(1-methyl-2-oxopyrrolidin-3-yl)benzamide
• PubChem CID: 155309183
• Molecular Formula: C29H29N7O3
• Molecular Weight: 523.60 g/mol
• Exact Mass: 523.23
• IUPAC Name: 4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(1-methyl-2-oxopyrrolidin-3-yl)benzamide
• SMILES: C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(C(=O)NC4CCN(C)C4=O)cc3)c3c(N)ncnc3n2C)cc1
• InChI: InChI=1S/C29H29N7O3/c1-16(2)27(37)33-20-11-9-18(10-12-20)24-22(23-25(30)31-15-32-26(23)36(24)4)17-5-7-19(8-6-17)28(38)34-21-13-14-35(3)29(21)39/h5-12,15,21H,1,13-14H2,2-4H3,(H,33,37)(H,34,38)(H2,30,31,32)
• InChIKey: UDZQWZWTHRLFRQ-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 135.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.60
LogP ≤ 5	3.36
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 4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(1-methyl-2-oxopyrrolidin-3-yl)benzamide?

The IUPAC name of 4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(1-methyl-2-oxopyrrolidin-3-yl)benzamide (CID 155309183) is 4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(1-methyl-2-oxopyrrolidin-3-yl)benzamide.

What is the SMILES notation for 4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(1-methyl-2-oxopyrrolidin-3-yl)benzamide?

The canonical SMILES for 4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(1-methyl-2-oxopyrrolidin-3-yl)benzamide is C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(C(=O)NC4CCN(C)C4=O)cc3)c3c(N)ncnc3n2C)cc1.

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

The InChIKey is UDZQWZWTHRLFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O3/c1-16(2)27(37)33-20-11-9-18(10-12-20)24-22(23-25(30)31-15-32-26(23)36(24)4)17-5-7-19(8-6-17)28(38)34-21-13-14-35(3)29(21)39/h5-12,15,21H,1,13-14H2,2-4H3,(H,33,37)(H,34,38)(H2,30,31,32).

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

4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(1-methyl-2-oxopyrrolidin-3-yl)benzamide has a molecular weight of 523.60 g/mol, XLogP of 3.36, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(1-methyl-2-oxopyrrolidin-3-yl)benzamide is sourced from PubChem (CID 155309183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).