4-[[3-cyano-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]benzoic acid

C21H23N7O3 — CID 175169480

IUPAC4-[[3-cyano-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]benzoic acid
SMILESCN1CCN([C@@H]2CCCN(c3cnc(C#N)c(Nc4ccc(C(=O)O)cc4)n3)C2)C1=O
InChIInChI=1S/C21H23N7O3/c1-26-9-10-28(21(26)31)16-3-2-8-27(13-16)18-12-23-17(11-22)19(25-18)24-15-6-4-14(5-7-15)20(29)30/h4-7,12,16H,2-3,8-10,13H2,1H3,(H,24,25)(H,29,30)/t16-/m1/s1
InChIKeyGMXUWYNCUKSPEC-MRXNPFEDSA-N
MW421.46 g/mol
LogP2.13
Rot. Bonds5

About 4-[[3-cyano-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]benzoic acid

4-[[3-cyano-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]benzoic acid (PubChem CID 175169480) has the molecular formula C21H23N7O3 and a molecular weight of 421.46 g/mol. Its IUPAC name is 4-[[3-cyano-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[3-cyano-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]benzoic acid
PubChem CID175169480
Molecular FormulaC21H23N7O3
Molecular Weight421.46 g/mol
Exact Mass421.19
IUPAC Name4-[[3-cyano-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]benzoic acid
SMILESCN1CCN([C@@H]2CCCN(c3cnc(C#N)c(Nc4ccc(C(=O)O)cc4)n3)C2)C1=O
InChIInChI=1S/C21H23N7O3/c1-26-9-10-28(21(26)31)16-3-2-8-27(13-16)18-12-23-17(11-22)19(25-18)24-15-6-4-14(5-7-15)20(29)30/h4-7,12,16H,2-3,8-10,13H2,1H3,(H,24,25)(H,29,30)/t16-/m1/s1
InChIKeyGMXUWYNCUKSPEC-MRXNPFEDSA-N
XLogP2.13
TPSA125.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[3-carbamoyl-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]benzoic acid
CID 146558558
6-[[3-cyano-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 146485037
tert-butyl 7-[4-[[3-cyano-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-1,3,4,4a,5,6,8,8a-octahydro-2,7-naphthyridine-2-carboxylate
CID 146558569
5-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-3-[4-[1-(trifluoromethyl)cyclopropyl]anilino]pyrazine-2-carboxamide
CID 118115523
3-chloro-5-[(3R)-3-(3-methyl-2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]pyrazine-2-carbonitrile
CID 118114798
5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-3-(4-piperidin-4-ylanilino)pyrazine-2-carboxamide
CID 118114824
4-[4-[[3-(aminomethyl)-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-1-cyclopentylpiperidine-4-carbonitrile
CID 129156597
3-[4-(3,9-diazaspiro[5.5]undecan-3-yl)anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide
CID 146484926
3-[(2-tert-butyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide
CID 176741920
tert-butyl 4-[5-[[3-carbamoyl-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]-2-pyridinyl]piperazine-1-carboxylate
CID 146484957
3-[4-(1-cyclobutylpiperidin-4-yl)anilino]-5-[(3R)-3-(3-cyclopropyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide
CID 118114448
3-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,9-diazaspiro[5.5]undecan-9-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide
CID 156551380

Frequently Asked Questions

What is the IUPAC name of 4-[[3-cyano-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[3-cyano-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]benzoic acid (CID 175169480) is 4-[[3-cyano-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[3-cyano-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[3-cyano-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]benzoic acid is CN1CCN([C@@H]2CCCN(c3cnc(C#N)c(Nc4ccc(C(=O)O)cc4)n3)C2)C1=O.
What is the InChIKey of 4-[[3-cyano-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]benzoic acid?
The InChIKey is GMXUWYNCUKSPEC-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H23N7O3/c1-26-9-10-28(21(26)31)16-3-2-8-27(13-16)18-12-23-17(11-22)19(25-18)24-15-6-4-14(5-7-15)20(29)30/h4-7,12,16H,2-3,8-10,13H2,1H3,(H,24,25)(H,29,30)/t16-/m1/s1.
What are the key properties of 4-[[3-cyano-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]benzoic acid?
4-[[3-cyano-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]benzoic acid has a molecular weight of 421.46 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-cyano-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]benzoic acid is sourced from PubChem (CID 175169480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).