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

C29H30N6O4 — CID 155309184

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

4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxy-N-(oxolan-3-yl)benzamide (PubChem CID 155309184) has the molecular formula C29H30N6O4 and a molecular weight of 526.60 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]-2-methoxy-N-(oxolan-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]-2-methoxy-N-(oxolan-3-yl)benzamide
• PubChem CID: 155309184
• Molecular Formula: C29H30N6O4
• Molecular Weight: 526.60 g/mol
• Exact Mass: 526.23
• IUPAC Name: 4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxy-N-(oxolan-3-yl)benzamide
• SMILES: C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(C(=O)NC4CCOC4)c(OC)c3)c3c(N)ncnc3n2C)cc1
• InChI: InChI=1S/C29H30N6O4/c1-16(2)28(36)33-19-8-5-17(6-9-19)25-23(24-26(30)31-15-32-27(24)35(25)3)18-7-10-21(22(13-18)38-4)29(37)34-20-11-12-39-14-20/h5-10,13,15,20H,1,11-12,14H2,2-4H3,(H,33,36)(H,34,37)(H2,30,31,32)
• InChIKey: VKYDJXLEUIDINE-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 133.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.60
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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]-2-methoxy-N-(oxolan-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]-2-methoxy-N-(oxolan-3-yl)benzamide (CID 155309184) is 4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxy-N-(oxolan-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]-2-methoxy-N-(oxolan-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]-2-methoxy-N-(oxolan-3-yl)benzamide is C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(C(=O)NC4CCOC4)c(OC)c3)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]-2-methoxy-N-(oxolan-3-yl)benzamide?

The InChIKey is VKYDJXLEUIDINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O4/c1-16(2)28(36)33-19-8-5-17(6-9-19)25-23(24-26(30)31-15-32-27(24)35(25)3)18-7-10-21(22(13-18)38-4)29(37)34-20-11-12-39-14-20/h5-10,13,15,20H,1,11-12,14H2,2-4H3,(H,33,36)(H,34,37)(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]-2-methoxy-N-(oxolan-3-yl)benzamide?

4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxy-N-(oxolan-3-yl)benzamide has a molecular weight of 526.60 g/mol, XLogP of 3.93, 7 rotatable bonds, 3 hydrogen bond donors, and 8 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]-2-methoxy-N-(oxolan-3-yl)benzamide is sourced from PubChem (CID 155309184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).