N-[(2R)-2-[[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]propyl]cyclohexanecarboxamide

C22H33N5O4 — CID 59242176

IUPACN-[(2R)-2-[[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]propyl]cyclohexanecarboxamide
SMILESC[C@H](CNC(=O)C1CCCCC1)Nc1cnc(/C=C/C(=O)NOC2CCCCO2)cn1
InChIInChI=1S/C22H33N5O4/c1-16(13-25-22(29)17-7-3-2-4-8-17)26-19-15-23-18(14-24-19)10-11-20(28)27-31-21-9-5-6-12-30-21/h10-11,14-17,21H,2-9,12-13H2,1H3,(H,24,26)(H,25,29)(H,27,28)/b11-10+/t16-,21?/m1/s1
InChIKeyYKRVUTKONQPQDF-GXVQMSIJSA-N
MW431.54 g/mol
LogP2.56
Rot. Bonds9

About N-[(2R)-2-[[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]propyl]cyclohexanecarboxamide

N-[(2R)-2-[[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]propyl]cyclohexanecarboxamide (PubChem CID 59242176) has the molecular formula C22H33N5O4 and a molecular weight of 431.54 g/mol. Its IUPAC name is N-[(2R)-2-[[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]propyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[(2R)-2-[[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]propyl]cyclohexanecarboxamide
PubChem CID59242176
Molecular FormulaC22H33N5O4
Molecular Weight431.54 g/mol
Exact Mass431.25
IUPAC NameN-[(2R)-2-[[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]propyl]cyclohexanecarboxamide
SMILESC[C@H](CNC(=O)C1CCCCC1)Nc1cnc(/C=C/C(=O)NOC2CCCCO2)cn1
InChIInChI=1S/C22H33N5O4/c1-16(13-25-22(29)17-7-3-2-4-8-17)26-19-15-23-18(14-24-19)10-11-20(28)27-31-21-9-5-6-12-30-21/h10-11,14-17,21H,2-9,12-13H2,1H3,(H,24,26)(H,25,29)(H,27,28)/b11-10+/t16-,21?/m1/s1
InChIKeyYKRVUTKONQPQDF-GXVQMSIJSA-N
XLogP2.56
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(2R)-2-[[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]propyl]cyclohexanecarboxamide 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

(2R)-N-cyclopentyl-2-[[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]propanamide
CID 90839485
(2R)-N-benzyl-4-methyl-2-[[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]pentanamide
CID 91027721
(2R)-3-methyl-2-[[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]-N-(2-phenylethyl)butanamide
CID 59242384
(2R)-3-methyl-2-[[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]-N-[(1S)-1-phenylethyl]butanamide
CID 59242341
(2R)-N'-benzyl-N-(cyclohexylmethyl)-N'-methyl-2-[[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]butanediamide
CID 59242347
(E)-3-[5-[[(3R)-1-(2-cyclohexylethyl)piperidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide
CID 87280616
(E)-3-[5-[[1-[[1-(hydroxymethyl)cyclohexyl]methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide
CID 87716559
(E)-3-[5-[[(3R)-1-[(2,3-dimethylphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide
CID 86603808
3-[5-[3-[4-(chloromethyl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide
CID 91196490
3-[5-[[(3R)-1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide
CID 91317550
(E)-3-[5-[[(3R)-1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide
CID 87637718
methyl 3-[5-[[(2R)-1-[cyclohexyl(methyl)amino]propan-2-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 91606424

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]propyl]cyclohexanecarboxamide?
The IUPAC name of N-[(2R)-2-[[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]propyl]cyclohexanecarboxamide (CID 59242176) is N-[(2R)-2-[[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]propyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[(2R)-2-[[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]propyl]cyclohexanecarboxamide?
The canonical SMILES for N-[(2R)-2-[[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]propyl]cyclohexanecarboxamide is C[C@H](CNC(=O)C1CCCCC1)Nc1cnc(/C=C/C(=O)NOC2CCCCO2)cn1.
What is the InChIKey of N-[(2R)-2-[[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]propyl]cyclohexanecarboxamide?
The InChIKey is YKRVUTKONQPQDF-GXVQMSIJSA-N. The full InChI is InChI=1S/C22H33N5O4/c1-16(13-25-22(29)17-7-3-2-4-8-17)26-19-15-23-18(14-24-19)10-11-20(28)27-31-21-9-5-6-12-30-21/h10-11,14-17,21H,2-9,12-13H2,1H3,(H,24,26)(H,25,29)(H,27,28)/b11-10+/t16-,21?/m1/s1.
What are the key properties of N-[(2R)-2-[[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]propyl]cyclohexanecarboxamide?
N-[(2R)-2-[[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]propyl]cyclohexanecarboxamide has a molecular weight of 431.54 g/mol, XLogP of 2.56, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-[[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]propyl]cyclohexanecarboxamide is sourced from PubChem (CID 59242176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).