6-[[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]amino]-N-(2,3-dimethyl-1H-indol-5-yl)-2-morpholin-4-ylpyrimidine-4-carboxamide

C27H34N8O4 — CID 59258556

About 6-[[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]amino]-N-(2,3-dimethyl-1H-indol-5-yl)-2-morpholin-4-ylpyrimidine-4-carboxamide

6-[[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]amino]-N-(2,3-dimethyl-1H-indol-5-yl)-2-morpholin-4-ylpyrimidine-4-carboxamide (PubChem CID 59258556) has the molecular formula C27H34N8O4 and a molecular weight of 534.62 g/mol. Its IUPAC name is 6-[[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]amino]-N-(2,3-dimethyl-1H-indol-5-yl)-2-morpholin-4-ylpyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 6-[[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]amino]-N-(2,3-dimethyl-1H-indol-5-yl)-2-morpholin-4-ylpyrimidine-4-carboxamide
• PubChem CID: 59258556
• Molecular Formula: C27H34N8O4
• Molecular Weight: 534.62 g/mol
• Exact Mass: 534.27
• IUPAC Name: 6-[[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]amino]-N-(2,3-dimethyl-1H-indol-5-yl)-2-morpholin-4-ylpyrimidine-4-carboxamide
• SMILES: CC(=O)N1CCN(C(=O)CNc2cc(C(=O)Nc3ccc4[nH]c(C)c(C)c4c3)nc(N3CCOCC3)n2)CC1
• InChI: InChI=1S/C27H34N8O4/c1-17-18(2)29-22-5-4-20(14-21(17)22)30-26(38)23-15-24(32-27(31-23)35-10-12-39-13-11-35)28-16-25(37)34-8-6-33(7-9-34)19(3)36/h4-5,14-15,29H,6-13,16H2,1-3H3,(H,30,38)(H,28,31,32)
• InChIKey: SETRPTFFCWOHAJ-UHFFFAOYSA-N
• XLogP: 1.77
• TPSA: 135.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.62
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]amino]-N-(2,3-dimethyl-1H-indol-5-yl)-2-morpholin-4-ylpyrimidine-4-carboxamide?

The IUPAC name of 6-[[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]amino]-N-(2,3-dimethyl-1H-indol-5-yl)-2-morpholin-4-ylpyrimidine-4-carboxamide (CID 59258556) is 6-[[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]amino]-N-(2,3-dimethyl-1H-indol-5-yl)-2-morpholin-4-ylpyrimidine-4-carboxamide.

What is the SMILES notation for 6-[[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]amino]-N-(2,3-dimethyl-1H-indol-5-yl)-2-morpholin-4-ylpyrimidine-4-carboxamide?

The canonical SMILES for 6-[[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]amino]-N-(2,3-dimethyl-1H-indol-5-yl)-2-morpholin-4-ylpyrimidine-4-carboxamide is CC(=O)N1CCN(C(=O)CNc2cc(C(=O)Nc3ccc4[nH]c(C)c(C)c4c3)nc(N3CCOCC3)n2)CC1.

What is the InChIKey of 6-[[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]amino]-N-(2,3-dimethyl-1H-indol-5-yl)-2-morpholin-4-ylpyrimidine-4-carboxamide?

The InChIKey is SETRPTFFCWOHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N8O4/c1-17-18(2)29-22-5-4-20(14-21(17)22)30-26(38)23-15-24(32-27(31-23)35-10-12-39-13-11-35)28-16-25(37)34-8-6-33(7-9-34)19(3)36/h4-5,14-15,29H,6-13,16H2,1-3H3,(H,30,38)(H,28,31,32).

What are the key properties of 6-[[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]amino]-N-(2,3-dimethyl-1H-indol-5-yl)-2-morpholin-4-ylpyrimidine-4-carboxamide?

6-[[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]amino]-N-(2,3-dimethyl-1H-indol-5-yl)-2-morpholin-4-ylpyrimidine-4-carboxamide has a molecular weight of 534.62 g/mol, XLogP of 1.77, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]amino]-N-(2,3-dimethyl-1H-indol-5-yl)-2-morpholin-4-ylpyrimidine-4-carboxamide is sourced from PubChem (CID 59258556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).