4-(4-aminophenyl)-N-[1-[2-methyl-6-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)pyrimidin-4-yl]ethyl]benzamide

C29H35N5O — CID 177054256

About 4-(4-aminophenyl)-N-[1-[2-methyl-6-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)pyrimidin-4-yl]ethyl]benzamide

4-(4-aminophenyl)-N-[1-[2-methyl-6-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)pyrimidin-4-yl]ethyl]benzamide (PubChem CID 177054256) has the molecular formula C29H35N5O and a molecular weight of 469.63 g/mol. Its IUPAC name is 4-(4-aminophenyl)-N-[1-[2-methyl-6-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)pyrimidin-4-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-(4-aminophenyl)-N-[1-[2-methyl-6-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)pyrimidin-4-yl]ethyl]benzamide
• PubChem CID: 177054256
• Molecular Formula: C29H35N5O
• Molecular Weight: 469.63 g/mol
• Exact Mass: 469.28
• IUPAC Name: 4-(4-aminophenyl)-N-[1-[2-methyl-6-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)pyrimidin-4-yl]ethyl]benzamide
• SMILES: Cc1nc(C(C)NC(=O)c2ccc(-c3ccc(N)cc3)cc2)cc(N2C(C)CC3CCCCC32)n1
• InChI: InChI=1S/C29H35N5O/c1-18-16-24-6-4-5-7-27(24)34(18)28-17-26(32-20(3)33-28)19(2)31-29(35)23-10-8-21(9-11-23)22-12-14-25(30)15-13-22/h8-15,17-19,24,27H,4-7,16,30H2,1-3H3,(H,31,35)
• InChIKey: XERHWPVRAXUONQ-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 84.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.63
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenyl)-N-[1-[2-methyl-6-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)pyrimidin-4-yl]ethyl]benzamide?

The IUPAC name of 4-(4-aminophenyl)-N-[1-[2-methyl-6-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)pyrimidin-4-yl]ethyl]benzamide (CID 177054256) is 4-(4-aminophenyl)-N-[1-[2-methyl-6-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)pyrimidin-4-yl]ethyl]benzamide.

What is the SMILES notation for 4-(4-aminophenyl)-N-[1-[2-methyl-6-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)pyrimidin-4-yl]ethyl]benzamide?

The canonical SMILES for 4-(4-aminophenyl)-N-[1-[2-methyl-6-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)pyrimidin-4-yl]ethyl]benzamide is Cc1nc(C(C)NC(=O)c2ccc(-c3ccc(N)cc3)cc2)cc(N2C(C)CC3CCCCC32)n1.

What is the InChIKey of 4-(4-aminophenyl)-N-[1-[2-methyl-6-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)pyrimidin-4-yl]ethyl]benzamide?

The InChIKey is XERHWPVRAXUONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O/c1-18-16-24-6-4-5-7-27(24)34(18)28-17-26(32-20(3)33-28)19(2)31-29(35)23-10-8-21(9-11-23)22-12-14-25(30)15-13-22/h8-15,17-19,24,27H,4-7,16,30H2,1-3H3,(H,31,35).

What are the key properties of 4-(4-aminophenyl)-N-[1-[2-methyl-6-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)pyrimidin-4-yl]ethyl]benzamide?

4-(4-aminophenyl)-N-[1-[2-methyl-6-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)pyrimidin-4-yl]ethyl]benzamide has a molecular weight of 469.63 g/mol, XLogP of 5.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-aminophenyl)-N-[1-[2-methyl-6-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)pyrimidin-4-yl]ethyl]benzamide is sourced from PubChem (CID 177054256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).