2-(3-benzamidopiperidin-1-yl)-4-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a][1,3,5]triazine-7-carboxamide

C29H31N9O4 — CID 68593947

About 2-(3-benzamidopiperidin-1-yl)-4-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a][1,3,5]triazine-7-carboxamide

2-(3-benzamidopiperidin-1-yl)-4-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a][1,3,5]triazine-7-carboxamide (PubChem CID 68593947) has the molecular formula C29H31N9O4 and a molecular weight of 569.63 g/mol. Its IUPAC name is 2-(3-benzamidopiperidin-1-yl)-4-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a][1,3,5]triazine-7-carboxamide.

Molecular Properties

• Compound Name: 2-(3-benzamidopiperidin-1-yl)-4-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a][1,3,5]triazine-7-carboxamide
• PubChem CID: 68593947
• Molecular Formula: C29H31N9O4
• Molecular Weight: 569.63 g/mol
• Exact Mass: 569.25
• IUPAC Name: 2-(3-benzamidopiperidin-1-yl)-4-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a][1,3,5]triazine-7-carboxamide
• SMILES: NC(=O)c1cn2c(Nc3ccc(C(=O)N4CCOCC4)cc3)nc(N3CCCC(NC(=O)c4ccccc4)C3)nc2n1
• InChI: InChI=1S/C29H31N9O4/c30-24(39)23-18-38-28(32-21-10-8-20(9-11-21)26(41)36-13-15-42-16-14-36)34-27(35-29(38)33-23)37-12-4-7-22(17-37)31-25(40)19-5-2-1-3-6-19/h1-3,5-6,8-11,18,22H,4,7,12-17H2,(H2,30,39)(H,31,40)(H,32,33,34,35)
• InChIKey: GRQQANSIMHEVJN-UHFFFAOYSA-N
• XLogP: 1.84
• TPSA: 160.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.63
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzamidopiperidin-1-yl)-4-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a][1,3,5]triazine-7-carboxamide?

The IUPAC name of 2-(3-benzamidopiperidin-1-yl)-4-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a][1,3,5]triazine-7-carboxamide (CID 68593947) is 2-(3-benzamidopiperidin-1-yl)-4-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a][1,3,5]triazine-7-carboxamide.

What is the SMILES notation for 2-(3-benzamidopiperidin-1-yl)-4-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a][1,3,5]triazine-7-carboxamide?

The canonical SMILES for 2-(3-benzamidopiperidin-1-yl)-4-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a][1,3,5]triazine-7-carboxamide is NC(=O)c1cn2c(Nc3ccc(C(=O)N4CCOCC4)cc3)nc(N3CCCC(NC(=O)c4ccccc4)C3)nc2n1.

What is the InChIKey of 2-(3-benzamidopiperidin-1-yl)-4-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a][1,3,5]triazine-7-carboxamide?

The InChIKey is GRQQANSIMHEVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N9O4/c30-24(39)23-18-38-28(32-21-10-8-20(9-11-21)26(41)36-13-15-42-16-14-36)34-27(35-29(38)33-23)37-12-4-7-22(17-37)31-25(40)19-5-2-1-3-6-19/h1-3,5-6,8-11,18,22H,4,7,12-17H2,(H2,30,39)(H,31,40)(H,32,33,34,35).

What are the key properties of 2-(3-benzamidopiperidin-1-yl)-4-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a][1,3,5]triazine-7-carboxamide?

2-(3-benzamidopiperidin-1-yl)-4-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a][1,3,5]triazine-7-carboxamide has a molecular weight of 569.63 g/mol, XLogP of 1.84, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-benzamidopiperidin-1-yl)-4-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a][1,3,5]triazine-7-carboxamide is sourced from PubChem (CID 68593947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).