[3-[[3-carbamoyl-5-ethyl-6-[(1-methylpiperidin-3-yl)amino]pyrazin-2-yl]amino]phenyl]methanesulfinic acid

C20H28N6O3S — CID 174653729

IUPAC[3-[[3-carbamoyl-5-ethyl-6-[(1-methylpiperidin-3-yl)amino]pyrazin-2-yl]amino]phenyl]methanesulfinic acid
SMILESCCc1nc(C(N)=O)c(Nc2cccc(CS(=O)O)c2)nc1NC1CCCN(C)C1
InChIInChI=1S/C20H28N6O3S/c1-3-16-19(23-15-8-5-9-26(2)11-15)25-20(17(24-16)18(21)27)22-14-7-4-6-13(10-14)12-30(28)29/h4,6-7,10,15H,3,5,8-9,11-12H2,1-2H3,(H2,21,27)(H,28,29)(H2,22,23,25)
InChIKeyQAZDAHRCYBBCHY-UHFFFAOYSA-N
MW432.55 g/mol
LogP2.11
Rot. Bonds8

About [3-[[3-carbamoyl-5-ethyl-6-[(1-methylpiperidin-3-yl)amino]pyrazin-2-yl]amino]phenyl]methanesulfinic acid

[3-[[3-carbamoyl-5-ethyl-6-[(1-methylpiperidin-3-yl)amino]pyrazin-2-yl]amino]phenyl]methanesulfinic acid (PubChem CID 174653729) has the molecular formula C20H28N6O3S and a molecular weight of 432.55 g/mol. Its IUPAC name is [3-[[3-carbamoyl-5-ethyl-6-[(1-methylpiperidin-3-yl)amino]pyrazin-2-yl]amino]phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[3-[[3-carbamoyl-5-ethyl-6-[(1-methylpiperidin-3-yl)amino]pyrazin-2-yl]amino]phenyl]methanesulfinic acid
PubChem CID174653729
Molecular FormulaC20H28N6O3S
Molecular Weight432.55 g/mol
Exact Mass432.19
IUPAC Name[3-[[3-carbamoyl-5-ethyl-6-[(1-methylpiperidin-3-yl)amino]pyrazin-2-yl]amino]phenyl]methanesulfinic acid
SMILESCCc1nc(C(N)=O)c(Nc2cccc(CS(=O)O)c2)nc1NC1CCCN(C)C1
InChIInChI=1S/C20H28N6O3S/c1-3-16-19(23-15-8-5-9-26(2)11-15)25-20(17(24-16)18(21)27)22-14-7-4-6-13(10-14)12-30(28)29/h4,6-7,10,15H,3,5,8-9,11-12H2,1-2H3,(H2,21,27)(H,28,29)(H2,22,23,25)
InChIKeyQAZDAHRCYBBCHY-UHFFFAOYSA-N
XLogP2.11
TPSA133.47 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-ethyl-3-[3-(2-formamidoethyl)anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide
CID 167486829
6-ethyl-3-[3-(2-formamidoethyl)anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide;N-methylpropan-2-amine
CID 167486828
3-[3-(3-acetamidoprop-1-ynyl)anilino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide
CID 167487020
6-ethyl-5-[(4-hydroxy-4-methylcyclohexyl)amino]-3-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide
CID 66643155
6-ethyl-3-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-[(1-methylpiperidin-4-yl)amino]pyrazine-2-carboxamide
CID 66643654
6-ethyl-5-(oxan-4-ylamino)-3-[3-[3-(prop-2-enoylamino)propoxy]anilino]pyrazine-2-carboxamide
CID 167486999
6-ethyl-5-[(4-hydroxycyclohexyl)amino]-3-[3-isocyano-4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide
CID 88569857
3-[3-(2-aminoethyl)anilino]-5-chloro-6-ethylpyrazine-2-carboxamide
CID 167487007
5-[(4-amino-4-methylcyclohexyl)amino]-3-(3-methylsulfonylanilino)-6-propylpyrazine-2-carboxamide
CID 66642959
3-[3-(2-aminoethyl)anilino]-5-(dimethylamino)-6-ethylpyrazine-2-carboxamide
CID 167486803
3-[[(4aR)-3-(1-methylpiperidin-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide
CID 139575948
tert-butyl N-[[3-[(1-methylpiperidin-3-yl)amino]phenyl]methyl]carbamate
CID 107244695

Frequently Asked Questions

What is the IUPAC name of [3-[[3-carbamoyl-5-ethyl-6-[(1-methylpiperidin-3-yl)amino]pyrazin-2-yl]amino]phenyl]methanesulfinic acid?
The IUPAC name of [3-[[3-carbamoyl-5-ethyl-6-[(1-methylpiperidin-3-yl)amino]pyrazin-2-yl]amino]phenyl]methanesulfinic acid (CID 174653729) is [3-[[3-carbamoyl-5-ethyl-6-[(1-methylpiperidin-3-yl)amino]pyrazin-2-yl]amino]phenyl]methanesulfinic acid.
What is the SMILES notation for [3-[[3-carbamoyl-5-ethyl-6-[(1-methylpiperidin-3-yl)amino]pyrazin-2-yl]amino]phenyl]methanesulfinic acid?
The canonical SMILES for [3-[[3-carbamoyl-5-ethyl-6-[(1-methylpiperidin-3-yl)amino]pyrazin-2-yl]amino]phenyl]methanesulfinic acid is CCc1nc(C(N)=O)c(Nc2cccc(CS(=O)O)c2)nc1NC1CCCN(C)C1.
What is the InChIKey of [3-[[3-carbamoyl-5-ethyl-6-[(1-methylpiperidin-3-yl)amino]pyrazin-2-yl]amino]phenyl]methanesulfinic acid?
The InChIKey is QAZDAHRCYBBCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O3S/c1-3-16-19(23-15-8-5-9-26(2)11-15)25-20(17(24-16)18(21)27)22-14-7-4-6-13(10-14)12-30(28)29/h4,6-7,10,15H,3,5,8-9,11-12H2,1-2H3,(H2,21,27)(H,28,29)(H2,22,23,25).
What are the key properties of [3-[[3-carbamoyl-5-ethyl-6-[(1-methylpiperidin-3-yl)amino]pyrazin-2-yl]amino]phenyl]methanesulfinic acid?
[3-[[3-carbamoyl-5-ethyl-6-[(1-methylpiperidin-3-yl)amino]pyrazin-2-yl]amino]phenyl]methanesulfinic acid has a molecular weight of 432.55 g/mol, XLogP of 2.11, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-carbamoyl-5-ethyl-6-[(1-methylpiperidin-3-yl)amino]pyrazin-2-yl]amino]phenyl]methanesulfinic acid is sourced from PubChem (CID 174653729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).