4-[[8-[(6-methyl-3-pyridinyl)carbamoylamino]imidazo[1,2-a]pyridin-2-yl]methyl]piperazine-1-carboxylic acid;1-(6-methyl-3-pyridinyl)-3-[2-[[4-(piperidine-1-carbonyl)piperazin-1-yl]methyl]-1,3-benzoxazol-4-yl]urea

C₄₅H₅₄N₁₄O₆ — CID 68571181

About 4-[[8-[(6-methyl-3-pyridinyl)carbamoylamino]imidazo[1,2-a]pyridin-2-yl]methyl]piperazine-1-carboxylic acid;1-(6-methyl-3-pyridinyl)-3-[2-[[4-(piperidine-1-carbonyl)piperazin-1-yl]methyl]-1,3-benzoxazol-4-yl]urea

4-[[8-[(6-methyl-3-pyridinyl)carbamoylamino]imidazo[1,2-a]pyridin-2-yl]methyl]piperazine-1-carboxylic acid;1-(6-methyl-3-pyridinyl)-3-[2-[[4-(piperidine-1-carbonyl)piperazin-1-yl]methyl]-1,3-benzoxazol-4-yl]urea (PubChem CID 68571181) has the molecular formula C₄₅H₅₄N₁₄O₆ and a molecular weight of 887.02 g/mol. Its IUPAC name is 4-[[8-[(6-methyl-3-pyridinyl)carbamoylamino]imidazo[1,2-a]pyridin-2-yl]methyl]piperazine-1-carboxylic acid;1-(6-methyl-3-pyridinyl)-3-[2-[[4-(piperidine-1-carbonyl)piperazin-1-yl]methyl]-1,3-benzoxazol-4-yl]urea.

Molecular Properties

• Compound Name: 4-[[8-[(6-methyl-3-pyridinyl)carbamoylamino]imidazo[1,2-a]pyridin-2-yl]methyl]piperazine-1-carboxylic acid;1-(6-methyl-3-pyridinyl)-3-[2-[[4-(piperidine-1-carbonyl)piperazin-1-yl]methyl]-1,3-benzoxazol-4-yl]urea
• PubChem CID: 68571181
• Molecular Formula: C₄₅H₅₄N₁₄O₆
• Molecular Weight: 887.02 g/mol
• Exact Mass: 886.44
• IUPAC Name: 4-[[8-[(6-methyl-3-pyridinyl)carbamoylamino]imidazo[1,2-a]pyridin-2-yl]methyl]piperazine-1-carboxylic acid;1-(6-methyl-3-pyridinyl)-3-[2-[[4-(piperidine-1-carbonyl)piperazin-1-yl]methyl]-1,3-benzoxazol-4-yl]urea
• SMILES: Cc1ccc(NC(=O)Nc2cccc3oc(CN4CCN(C(=O)N5CCCCC5)CC4)nc23)cn1.Cc1ccc(NC(=O)Nc2cccn3cc(CN4CCN(C(=O)O)CC4)nc23)cn1
• InChI: InChI=1S/C25H31N7O3.C20H23N7O3/c1-18-8-9-19(16-26-18)27-24(33)28-20-6-5-7-21-23(20)29-22(35-21)17-30-12-14-32(15-13-30)25(34)31-10-3-2-4-11-31;1-14-4-5-15(11-21-14)23-19(28)24-17-3-2-6-27-13-16(22-18(17)27)12-25-7-9-26(10-8-25)20(29)30/h5-9,16H,2-4,10-15,17H2,1H3,(H2,27,28,33);2-6,11,13H,7-10,12H2,1H3,(H,29,30)(H2,23,24,28)
• InChIKey: OHESVYVGDWIPQZ-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 221.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	887.02
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[[8-[(6-methyl-3-pyridinyl)carbamoylamino]imidazo[1,2-a]pyridin-2-yl]methyl]piperazine-1-carboxylic acid;1-(6-methyl-3-pyridinyl)-3-[2-[[4-(piperidine-1-carbonyl)piperazin-1-yl]methyl]-1,3-benzoxazol-4-yl]urea?

The IUPAC name of 4-[[8-[(6-methyl-3-pyridinyl)carbamoylamino]imidazo[1,2-a]pyridin-2-yl]methyl]piperazine-1-carboxylic acid;1-(6-methyl-3-pyridinyl)-3-[2-[[4-(piperidine-1-carbonyl)piperazin-1-yl]methyl]-1,3-benzoxazol-4-yl]urea (CID 68571181) is 4-[[8-[(6-methyl-3-pyridinyl)carbamoylamino]imidazo[1,2-a]pyridin-2-yl]methyl]piperazine-1-carboxylic acid;1-(6-methyl-3-pyridinyl)-3-[2-[[4-(piperidine-1-carbonyl)piperazin-1-yl]methyl]-1,3-benzoxazol-4-yl]urea.

What is the SMILES notation for 4-[[8-[(6-methyl-3-pyridinyl)carbamoylamino]imidazo[1,2-a]pyridin-2-yl]methyl]piperazine-1-carboxylic acid;1-(6-methyl-3-pyridinyl)-3-[2-[[4-(piperidine-1-carbonyl)piperazin-1-yl]methyl]-1,3-benzoxazol-4-yl]urea?

The canonical SMILES for 4-[[8-[(6-methyl-3-pyridinyl)carbamoylamino]imidazo[1,2-a]pyridin-2-yl]methyl]piperazine-1-carboxylic acid;1-(6-methyl-3-pyridinyl)-3-[2-[[4-(piperidine-1-carbonyl)piperazin-1-yl]methyl]-1,3-benzoxazol-4-yl]urea is Cc1ccc(NC(=O)Nc2cccc3oc(CN4CCN(C(=O)N5CCCCC5)CC4)nc23)cn1.Cc1ccc(NC(=O)Nc2cccn3cc(CN4CCN(C(=O)O)CC4)nc23)cn1.

What is the InChIKey of 4-[[8-[(6-methyl-3-pyridinyl)carbamoylamino]imidazo[1,2-a]pyridin-2-yl]methyl]piperazine-1-carboxylic acid;1-(6-methyl-3-pyridinyl)-3-[2-[[4-(piperidine-1-carbonyl)piperazin-1-yl]methyl]-1,3-benzoxazol-4-yl]urea?

The InChIKey is OHESVYVGDWIPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O3.C20H23N7O3/c1-18-8-9-19(16-26-18)27-24(33)28-20-6-5-7-21-23(20)29-22(35-21)17-30-12-14-32(15-13-30)25(34)31-10-3-2-4-11-31;1-14-4-5-15(11-21-14)23-19(28)24-17-3-2-6-27-13-16(22-18(17)27)12-25-7-9-26(10-8-25)20(29)30/h5-9,16H,2-4,10-15,17H2,1H3,(H2,27,28,33);2-6,11,13H,7-10,12H2,1H3,(H,29,30)(H2,23,24,28).

What are the key properties of 4-[[8-[(6-methyl-3-pyridinyl)carbamoylamino]imidazo[1,2-a]pyridin-2-yl]methyl]piperazine-1-carboxylic acid;1-(6-methyl-3-pyridinyl)-3-[2-[[4-(piperidine-1-carbonyl)piperazin-1-yl]methyl]-1,3-benzoxazol-4-yl]urea?

4-[[8-[(6-methyl-3-pyridinyl)carbamoylamino]imidazo[1,2-a]pyridin-2-yl]methyl]piperazine-1-carboxylic acid;1-(6-methyl-3-pyridinyl)-3-[2-[[4-(piperidine-1-carbonyl)piperazin-1-yl]methyl]-1,3-benzoxazol-4-yl]urea has a molecular weight of 887.02 g/mol, XLogP of 6.38, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[8-[(6-methyl-3-pyridinyl)carbamoylamino]imidazo[1,2-a]pyridin-2-yl]methyl]piperazine-1-carboxylic acid;1-(6-methyl-3-pyridinyl)-3-[2-[[4-(piperidine-1-carbonyl)piperazin-1-yl]methyl]-1,3-benzoxazol-4-yl]urea is sourced from PubChem (CID 68571181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 68571181 — identifiers, structure, computed properties (public domain)

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