3-[4-(2-methoxyethoxy)anilino]-5-[(3R)-3-(2-phenylethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide

C28H35N7O4 — CID 118143000

IUPAC3-[4-(2-methoxyethoxy)anilino]-5-[(3R)-3-(2-phenylethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide
SMILESCOCCOc1ccc(Nc2nc(N3CCC[C@@H](NC(=O)NCCc4ccccc4)C3)cnc2C(N)=O)cc1
InChIInChI=1S/C28H35N7O4/c1-38-16-17-39-23-11-9-21(10-12-23)32-27-25(26(29)36)31-18-24(34-27)35-15-5-8-22(19-35)33-28(37)30-14-13-20-6-3-2-4-7-20/h2-4,6-7,9-12,18,22H,5,8,13-17,19H2,1H3,(H2,29,36)(H,32,34)(H2,30,33,37)/t22-/m1/s1
InChIKeyAHCZWXLZUPLLAX-JOCHJYFZSA-N
MW533.63 g/mol
LogP2.86
Rot. Bonds12

About 3-[4-(2-methoxyethoxy)anilino]-5-[(3R)-3-(2-phenylethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide

3-[4-(2-methoxyethoxy)anilino]-5-[(3R)-3-(2-phenylethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide (PubChem CID 118143000) has the molecular formula C28H35N7O4 and a molecular weight of 533.63 g/mol. Its IUPAC name is 3-[4-(2-methoxyethoxy)anilino]-5-[(3R)-3-(2-phenylethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-[4-(2-methoxyethoxy)anilino]-5-[(3R)-3-(2-phenylethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide
PubChem CID118143000
Molecular FormulaC28H35N7O4
Molecular Weight533.63 g/mol
Exact Mass533.28
IUPAC Name3-[4-(2-methoxyethoxy)anilino]-5-[(3R)-3-(2-phenylethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide
SMILESCOCCOc1ccc(Nc2nc(N3CCC[C@@H](NC(=O)NCCc4ccccc4)C3)cnc2C(N)=O)cc1
InChIInChI=1S/C28H35N7O4/c1-38-16-17-39-23-11-9-21(10-12-23)32-27-25(26(29)36)31-18-24(34-27)35-15-5-8-22(19-35)33-28(37)30-14-13-20-6-3-2-4-7-20/h2-4,6-7,9-12,18,22H,5,8,13-17,19H2,1H3,(H2,29,36)(H,32,34)(H2,30,33,37)/t22-/m1/s1
InChIKeyAHCZWXLZUPLLAX-JOCHJYFZSA-N
XLogP2.86
TPSA143.73 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.63
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[4-(2-methoxyethoxy)anilino]-5-[(3R)-3-(2-phenylethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-(2-methoxyethoxy)anilino]-5-[3-(1-phenylethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide
CID 123257057
2-[4-[[3-carbamoyl-6-[3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazin-2-yl]amino]phenoxy]-N,N-dimethylethanamine oxide
CID 118115194
5-(3-acetamidopiperidin-1-yl)-3-[4-[2-(dimethylamino)ethoxy]anilino]pyrazine-2-carboxamide
CID 123213976
3-[4-(dimethylcarbamoyl)anilino]-5-[3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazine-2-carboxamide
CID 118115397
3-(4-methylsulfonylanilino)-5-[3-(phenylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide
CID 135362018
5-[3-(4-methoxyanilino)piperidin-1-yl]-3-[4-(2-oxo-1-pyridinyl)anilino]pyrazine-2-carboxamide
CID 118143107
5-(3-acetamidopiperidin-1-yl)-3-(4-fluoroanilino)pyrazine-2-carboxamide
CID 123243171
3-[4-(1-cyclopropylpiperidin-4-yl)anilino]-5-[3-(naphthalene-2-carbonylamino)piperidin-1-yl]pyrazine-2-carboxamide
CID 118115364
3-[4-(1-cyclopentylpiperidin-4-yl)oxyanilino]-5-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide
CID 145201117
5-[(3R)-3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl]-3-[4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide
CID 118114831
5-[3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl]-3-[4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide
CID 118115154
3-(4-cyclohexylanilino)-5-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide
CID 118115170

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methoxyethoxy)anilino]-5-[(3R)-3-(2-phenylethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide?
The IUPAC name of 3-[4-(2-methoxyethoxy)anilino]-5-[(3R)-3-(2-phenylethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide (CID 118143000) is 3-[4-(2-methoxyethoxy)anilino]-5-[(3R)-3-(2-phenylethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-[4-(2-methoxyethoxy)anilino]-5-[(3R)-3-(2-phenylethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide?
The canonical SMILES for 3-[4-(2-methoxyethoxy)anilino]-5-[(3R)-3-(2-phenylethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide is COCCOc1ccc(Nc2nc(N3CCC[C@@H](NC(=O)NCCc4ccccc4)C3)cnc2C(N)=O)cc1.
What is the InChIKey of 3-[4-(2-methoxyethoxy)anilino]-5-[(3R)-3-(2-phenylethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide?
The InChIKey is AHCZWXLZUPLLAX-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H35N7O4/c1-38-16-17-39-23-11-9-21(10-12-23)32-27-25(26(29)36)31-18-24(34-27)35-15-5-8-22(19-35)33-28(37)30-14-13-20-6-3-2-4-7-20/h2-4,6-7,9-12,18,22H,5,8,13-17,19H2,1H3,(H2,29,36)(H,32,34)(H2,30,33,37)/t22-/m1/s1.
What are the key properties of 3-[4-(2-methoxyethoxy)anilino]-5-[(3R)-3-(2-phenylethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide?
3-[4-(2-methoxyethoxy)anilino]-5-[(3R)-3-(2-phenylethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide has a molecular weight of 533.63 g/mol, XLogP of 2.86, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methoxyethoxy)anilino]-5-[(3R)-3-(2-phenylethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 118143000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).