4-[[[2-ethyl-4-[(3-iodoimidazo[1,2-a]pyrazin-8-yl)amino]benzoyl]amino]methyl]piperidine-1-carboxylic acid

C22H25IN6O3 — CID 175356552

IUPAC4-[[[2-ethyl-4-[(3-iodoimidazo[1,2-a]pyrazin-8-yl)amino]benzoyl]amino]methyl]piperidine-1-carboxylic acid
SMILESCCc1cc(Nc2nccn3c(I)cnc23)ccc1C(=O)NCC1CCN(C(=O)O)CC1
InChIInChI=1S/C22H25IN6O3/c1-2-15-11-16(27-19-20-25-13-18(23)29(20)10-7-24-19)3-4-17(15)21(30)26-12-14-5-8-28(9-6-14)22(31)32/h3-4,7,10-11,13-14H,2,5-6,8-9,12H2,1H3,(H,24,27)(H,26,30)(H,31,32)
InChIKeyJRRJDUOPRSYEHW-UHFFFAOYSA-N
MW548.39 g/mol
LogP3.76
Rot. Bonds6

About 4-[[[2-ethyl-4-[(3-iodoimidazo[1,2-a]pyrazin-8-yl)amino]benzoyl]amino]methyl]piperidine-1-carboxylic acid

4-[[[2-ethyl-4-[(3-iodoimidazo[1,2-a]pyrazin-8-yl)amino]benzoyl]amino]methyl]piperidine-1-carboxylic acid (PubChem CID 175356552) has the molecular formula C22H25IN6O3 and a molecular weight of 548.39 g/mol. Its IUPAC name is 4-[[[2-ethyl-4-[(3-iodoimidazo[1,2-a]pyrazin-8-yl)amino]benzoyl]amino]methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[2-ethyl-4-[(3-iodoimidazo[1,2-a]pyrazin-8-yl)amino]benzoyl]amino]methyl]piperidine-1-carboxylic acid
PubChem CID175356552
Molecular FormulaC22H25IN6O3
Molecular Weight548.39 g/mol
Exact Mass548.10
IUPAC Name4-[[[2-ethyl-4-[(3-iodoimidazo[1,2-a]pyrazin-8-yl)amino]benzoyl]amino]methyl]piperidine-1-carboxylic acid
SMILESCCc1cc(Nc2nccn3c(I)cnc23)ccc1C(=O)NCC1CCN(C(=O)O)CC1
InChIInChI=1S/C22H25IN6O3/c1-2-15-11-16(27-19-20-25-13-18(23)29(20)10-7-24-19)3-4-17(15)21(30)26-12-14-5-8-28(9-6-14)22(31)32/h3-4,7,10-11,13-14H,2,5-6,8-9,12H2,1H3,(H,24,27)(H,26,30)(H,31,32)
InChIKeyJRRJDUOPRSYEHW-UHFFFAOYSA-N
XLogP3.76
TPSA111.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.39
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[[2-ethyl-4-[(3-iodoimidazo[1,2-a]pyrazin-8-yl)amino]benzoyl]amino]methyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[[2-ethyl-4-[(3-iodoimidazo[1,2-a]pyrazin-8-yl)amino]benzoyl]amino]methyl]piperidine-1-carboxylic acid (CID 175356552) is 4-[[[2-ethyl-4-[(3-iodoimidazo[1,2-a]pyrazin-8-yl)amino]benzoyl]amino]methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[[2-ethyl-4-[(3-iodoimidazo[1,2-a]pyrazin-8-yl)amino]benzoyl]amino]methyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[[2-ethyl-4-[(3-iodoimidazo[1,2-a]pyrazin-8-yl)amino]benzoyl]amino]methyl]piperidine-1-carboxylic acid is CCc1cc(Nc2nccn3c(I)cnc23)ccc1C(=O)NCC1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[[[2-ethyl-4-[(3-iodoimidazo[1,2-a]pyrazin-8-yl)amino]benzoyl]amino]methyl]piperidine-1-carboxylic acid?
The InChIKey is JRRJDUOPRSYEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25IN6O3/c1-2-15-11-16(27-19-20-25-13-18(23)29(20)10-7-24-19)3-4-17(15)21(30)26-12-14-5-8-28(9-6-14)22(31)32/h3-4,7,10-11,13-14H,2,5-6,8-9,12H2,1H3,(H,24,27)(H,26,30)(H,31,32).
What are the key properties of 4-[[[2-ethyl-4-[(3-iodoimidazo[1,2-a]pyrazin-8-yl)amino]benzoyl]amino]methyl]piperidine-1-carboxylic acid?
4-[[[2-ethyl-4-[(3-iodoimidazo[1,2-a]pyrazin-8-yl)amino]benzoyl]amino]methyl]piperidine-1-carboxylic acid has a molecular weight of 548.39 g/mol, XLogP of 3.76, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-ethyl-4-[(3-iodoimidazo[1,2-a]pyrazin-8-yl)amino]benzoyl]amino]methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 175356552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).