5-[(3R)-3-aminopiperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide;5-[(3R)-3-[[4-(dimethylamino)benzoyl]amino]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide

C43H53N13O7S2 — CID 159967742

IUPAC5-[(3R)-3-aminopiperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide;5-[(3R)-3-[[4-(dimethylamino)benzoyl]amino]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide
SMILESCN(C)c1ccc(C(=O)N[C@@H]2CCCN(c3cnc(C(N)=O)c(Nc4ccc(S(C)(=O)=O)cc4)n3)C2)cc1.CS(=O)(=O)c1ccc(Nc2nc(N3CCC[C@@H](N)C3)cnc2C(N)=O)cc1
InChIInChI=1S/C26H31N7O4S.C17H22N6O3S/c1-32(2)20-10-6-17(7-11-20)26(35)30-19-5-4-14-33(16-19)22-15-28-23(24(27)34)25(31-22)29-18-8-12-21(13-9-18)38(3,36)37;1-27(25,26)13-6-4-12(5-7-13)21-17-15(16(19)24)20-9-14(22-17)23-8-2-3-11(18)10-23/h6-13,15,19H,4-5,14,16H2,1-3H3,(H2,27,34)(H,29,31)(H,30,35);4-7,9,11H,2-3,8,10,18H2,1H3,(H2,19,24)(H,21,22)/t19-;11-/m11/s1
InChIKeyOEDOHBKVHORJAU-RDPZFBCOSA-N
MW928.11 g/mol
LogP2.84
Rot. Bonds13

About 5-[(3R)-3-aminopiperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide;5-[(3R)-3-[[4-(dimethylamino)benzoyl]amino]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide

5-[(3R)-3-aminopiperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide;5-[(3R)-3-[[4-(dimethylamino)benzoyl]amino]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide (PubChem CID 159967742) has the molecular formula C43H53N13O7S2 and a molecular weight of 928.11 g/mol. Its IUPAC name is 5-[(3R)-3-aminopiperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide;5-[(3R)-3-[[4-(dimethylamino)benzoyl]amino]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide.

Molecular Properties

Compound Name5-[(3R)-3-aminopiperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide;5-[(3R)-3-[[4-(dimethylamino)benzoyl]amino]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide
PubChem CID159967742
Molecular FormulaC43H53N13O7S2
Molecular Weight928.11 g/mol
Exact Mass927.36
IUPAC Name5-[(3R)-3-aminopiperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide;5-[(3R)-3-[[4-(dimethylamino)benzoyl]amino]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide
SMILESCN(C)c1ccc(C(=O)N[C@@H]2CCCN(c3cnc(C(N)=O)c(Nc4ccc(S(C)(=O)=O)cc4)n3)C2)cc1.CS(=O)(=O)c1ccc(Nc2nc(N3CCC[C@@H](N)C3)cnc2C(N)=O)cc1
InChIInChI=1S/C26H31N7O4S.C17H22N6O3S/c1-32(2)20-10-6-17(7-11-20)26(35)30-19-5-4-14-33(16-19)22-15-28-23(24(27)34)25(31-22)29-18-8-12-21(13-9-18)38(3,36)37;1-27(25,26)13-6-4-12(5-7-13)21-17-15(16(19)24)20-9-14(22-17)23-8-2-3-11(18)10-23/h6-13,15,19H,4-5,14,16H2,1-3H3,(H2,27,34)(H,29,31)(H,30,35);4-7,9,11H,2-3,8,10,18H2,1H3,(H2,19,24)(H,21,22)/t19-;11-/m11/s1
InChIKeyOEDOHBKVHORJAU-RDPZFBCOSA-N
XLogP2.84
TPSA294.92 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500928.11
LogP ≤ 52.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Analyze 5-[(3R)-3-aminopiperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide;5-[(3R)-3-[[4-(dimethylamino)benzoyl]amino]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide with MolForge

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Related Compounds

US9656988, Example 319
CID 118114810
US9656988, Example 145
CID 118114937
3-amino-6-[4-[[6-[4-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-pyridinyl]piperazin-1-yl]-6-oxohexyl]sulfamoyl]phenyl]-N-phenylpyrazine-2-carboxamide
CID 177642935
6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-(ethylamino)pyridine-3-carboxamide
CID 46918245
8-[4-(1-acetylpiperidin-4-yl)anilino]-6-(3,3-difluoropyrrolidin-1-yl)-2H-2,7-naphthyridin-1-one;N,2-dimethyl-2-[4-[[3-(5-methylsulfonyl-3-pyridinyl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]phenyl]propanamide
CID 87191497
3-[4-(4-methylpiperazin-1-yl)anilino]-5-[(2R,3R)-2-methyl-3-[[4-(trifluoromethylsulfanyl)benzoyl]amino]piperidin-1-yl]pyrazine-2-carboxamide
CID 124109858
5-[(2R,3R)-3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-2-methylpiperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide
CID 124109959
5-[(2R,3R)-3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-2-methylpiperidin-1-yl]-3-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrazine-2-carboxamide
CID 124110315
N-[8-[4-(1-acetylpiperidin-4-yl)anilino]-6-(3,3-difluoropyrrolidin-1-yl)-2-methyl-1-oxo-2,7-naphthyridin-3-yl]-2-methyl-2-[4-[[3-(5-methylsulfonyl-3-pyridinyl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]phenyl]propanamide
CID 140192859
3-[4-(4-methylpiperazin-1-yl)anilino]-5-[(3R)-3-[[4-(trifluoromethylsulfanyl)benzoyl]amino]piperidin-1-yl]pyrazine-2-carboxamide
CID 145201228
5-[(2R,3S)-3-[2-(4-cyclopropyl-2-fluorophenyl)-2-oxoethyl]-2-methylpiperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide
CID 162055066
5-[[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethyl]amino]-3-methyl-N-(3-methyl-5-methylsulfonyl-2-pyridinyl)pyridine-2-carboxamide
CID 178149506

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-aminopiperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide;5-[(3R)-3-[[4-(dimethylamino)benzoyl]amino]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide?
The IUPAC name of 5-[(3R)-3-aminopiperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide;5-[(3R)-3-[[4-(dimethylamino)benzoyl]amino]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide (CID 159967742) is 5-[(3R)-3-aminopiperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide;5-[(3R)-3-[[4-(dimethylamino)benzoyl]amino]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide.
What is the SMILES notation for 5-[(3R)-3-aminopiperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide;5-[(3R)-3-[[4-(dimethylamino)benzoyl]amino]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide?
The canonical SMILES for 5-[(3R)-3-aminopiperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide;5-[(3R)-3-[[4-(dimethylamino)benzoyl]amino]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide is CN(C)c1ccc(C(=O)N[C@@H]2CCCN(c3cnc(C(N)=O)c(Nc4ccc(S(C)(=O)=O)cc4)n3)C2)cc1.CS(=O)(=O)c1ccc(Nc2nc(N3CCC[C@@H](N)C3)cnc2C(N)=O)cc1.
What is the InChIKey of 5-[(3R)-3-aminopiperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide;5-[(3R)-3-[[4-(dimethylamino)benzoyl]amino]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide?
The InChIKey is OEDOHBKVHORJAU-RDPZFBCOSA-N. The full InChI is InChI=1S/C26H31N7O4S.C17H22N6O3S/c1-32(2)20-10-6-17(7-11-20)26(35)30-19-5-4-14-33(16-19)22-15-28-23(24(27)34)25(31-22)29-18-8-12-21(13-9-18)38(3,36)37;1-27(25,26)13-6-4-12(5-7-13)21-17-15(16(19)24)20-9-14(22-17)23-8-2-3-11(18)10-23/h6-13,15,19H,4-5,14,16H2,1-3H3,(H2,27,34)(H,29,31)(H,30,35);4-7,9,11H,2-3,8,10,18H2,1H3,(H2,19,24)(H,21,22)/t19-;11-/m11/s1.
What are the key properties of 5-[(3R)-3-aminopiperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide;5-[(3R)-3-[[4-(dimethylamino)benzoyl]amino]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide?
5-[(3R)-3-aminopiperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide;5-[(3R)-3-[[4-(dimethylamino)benzoyl]amino]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide has a molecular weight of 928.11 g/mol, XLogP of 2.84, 13 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-3-aminopiperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide;5-[(3R)-3-[[4-(dimethylamino)benzoyl]amino]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide is sourced from PubChem (CID 159967742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).