N-(2-aminophenyl)-4-[[2-amino-4-[(3,4,5-trimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]benzamide

C30H31N7O4 — CID 162647705

About N-(2-aminophenyl)-4-[[2-amino-4-[(3,4,5-trimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]benzamide

N-(2-aminophenyl)-4-[[2-amino-4-[(3,4,5-trimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]benzamide (PubChem CID 162647705) has the molecular formula C30H31N7O4 and a molecular weight of 553.62 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[2-amino-4-[(3,4,5-trimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]benzamide.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-4-[[2-amino-4-[(3,4,5-trimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]benzamide
• PubChem CID: 162647705
• Molecular Formula: C30H31N7O4
• Molecular Weight: 553.62 g/mol
• Exact Mass: 553.24
• IUPAC Name: N-(2-aminophenyl)-4-[[2-amino-4-[(3,4,5-trimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]benzamide
• SMILES: COc1cc(CNc2nc(N)nc3c2ccn3Cc2ccc(C(=O)Nc3ccccc3N)cc2)cc(OC)c1OC
• InChI: InChI=1S/C30H31N7O4/c1-39-24-14-19(15-25(40-2)26(24)41-3)16-33-27-21-12-13-37(28(21)36-30(32)35-27)17-18-8-10-20(11-9-18)29(38)34-23-7-5-4-6-22(23)31/h4-15H,16-17,31H2,1-3H3,(H,34,38)(H3,32,33,35,36)
• InChIKey: QUYKCNJLHKDCDQ-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 151.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.62
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[2-amino-4-[(3,4,5-trimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]benzamide?

The IUPAC name of N-(2-aminophenyl)-4-[[2-amino-4-[(3,4,5-trimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]benzamide (CID 162647705) is N-(2-aminophenyl)-4-[[2-amino-4-[(3,4,5-trimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]benzamide.

What is the SMILES notation for N-(2-aminophenyl)-4-[[2-amino-4-[(3,4,5-trimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]benzamide?

The canonical SMILES for N-(2-aminophenyl)-4-[[2-amino-4-[(3,4,5-trimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]benzamide is COc1cc(CNc2nc(N)nc3c2ccn3Cc2ccc(C(=O)Nc3ccccc3N)cc2)cc(OC)c1OC.

What is the InChIKey of N-(2-aminophenyl)-4-[[2-amino-4-[(3,4,5-trimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]benzamide?

The InChIKey is QUYKCNJLHKDCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O4/c1-39-24-14-19(15-25(40-2)26(24)41-3)16-33-27-21-12-13-37(28(21)36-30(32)35-27)17-18-8-10-20(11-9-18)29(38)34-23-7-5-4-6-22(23)31/h4-15H,16-17,31H2,1-3H3,(H,34,38)(H3,32,33,35,36).

What are the key properties of N-(2-aminophenyl)-4-[[2-amino-4-[(3,4,5-trimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]benzamide?

N-(2-aminophenyl)-4-[[2-amino-4-[(3,4,5-trimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]benzamide has a molecular weight of 553.62 g/mol, XLogP of 4.53, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminophenyl)-4-[[2-amino-4-[(3,4,5-trimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]benzamide is sourced from PubChem (CID 162647705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).