3-(1,3-benzodioxol-5-yl)-2-[methyl(propan-2-yl)amino]-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;3-(1-benzofuran-2-yl)-2-[methyl(propan-2-yl)amino]-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;3-cyclohexyl-2-[methyl(propan-2-yl)amino]-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;3-cyclopentyl-2-[methyl(propan-2-yl)amino]-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;2-[methyl(propan-2-yl)amino]-3-thiophen-2-yl-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;2-morpholin-4-yl-3-propan-2-yl-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid

C99H116N24O16S — CID 160691984

IUPAC3-(1,3-benzodioxol-5-yl)-2-[methyl(propan-2-yl)amino]-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;3-(1-benzofuran-2-yl)-2-[methyl(propan-2-yl)amino]-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;3-cyclohexyl-2-[methyl(propan-2-yl)amino]-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;3-cyclopentyl-2-[methyl(propan-2-yl)amino]-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;2-[methyl(propan-2-yl)amino]-3-thiophen-2-yl-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;2-morpholin-4-yl-3-propan-2-yl-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid
SMILESCC(C)N(C)c1nc2c(nc1-c1cc3ccccc3o1)N=C(C(=O)O)C2.CC(C)N(C)c1nc2c(nc1-c1ccc3c(c1)OCO3)N=C(C(=O)O)C2.CC(C)N(C)c1nc2c(nc1-c1cccs1)N=C(C(=O)O)C2.CC(C)N(C)c1nc2c(nc1C1CCCC1)N=C(C(=O)O)C2.CC(C)N(C)c1nc2c(nc1C1CCCCC1)N=C(C(=O)O)C2.CC(C)c1nc2c(nc1N1CCOCC1)CC(C(=O)O)=N2
InChIInChI=1S/C19H18N4O3.C18H18N4O4.C17H24N4O2.C16H22N4O2.C15H16N4O2S.C14H18N4O3/c1-10(2)23(3)18-16(15-8-11-6-4-5-7-14(11)26-15)22-17-12(21-18)9-13(20-17)19(24)25;1-9(2)22(3)17-15(10-4-5-13-14(6-10)26-8-25-13)21-16-11(20-17)7-12(19-16)18(23)24;1-10(2)21(3)16-14(11-7-5-4-6-8-11)20-15-12(19-16)9-13(18-15)17(22)23;1-9(2)20(3)15-13(10-6-4-5-7-10)19-14-11(18-15)8-12(17-14)16(21)22;1-8(2)19(3)14-12(11-5-4-6-22-11)18-13-9(17-14)7-10(16-13)15(20)21;1-8(2)11-13(18-3-5-21-6-4-18)16-9-7-10(14(19)20)15-12(9)17-11/h4-8,10H,9H2,1-3H3,(H,24,25);4-6,9H,7-8H2,1-3H3,(H,23,24);10-11H,4-9H2,1-3H3,(H,22,23);9-10H,4-8H2,1-3H3,(H,21,22);4-6,8H,7H2,1-3H3,(H,20,21);8H,3-7H2,1-2H3,(H,19,20)
InChIKeyRPNGZAKDCZURTR-UHFFFAOYSA-N
MW1930.24 g/mol
LogP15.56
Rot. Bonds23

About 3-(1,3-benzodioxol-5-yl)-2-[methyl(propan-2-yl)amino]-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;3-(1-benzofuran-2-yl)-2-[methyl(propan-2-yl)amino]-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;3-cyclohexyl-2-[methyl(propan-2-yl)amino]-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;3-cyclopentyl-2-[methyl(propan-2-yl)amino]-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;2-[methyl(propan-2-yl)amino]-3-thiophen-2-yl-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;2-morpholin-4-yl-3-propan-2-yl-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid

3-(1,3-benzodioxol-5-yl)-2-[methyl(propan-2-yl)amino]-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;3-(1-benzofuran-2-yl)-2-[methyl(propan-2-yl)amino]-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;3-cyclohexyl-2-[methyl(propan-2-yl)amino]-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;3-cyclopentyl-2-[methyl(propan-2-yl)amino]-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;2-[methyl(propan-2-yl)amino]-3-thiophen-2-yl-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;2-morpholin-4-yl-3-propan-2-yl-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid (PubChem CID 160691984) has the molecular formula C99H116N24O16S and a molecular weight of 1930.24 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-2-[methyl(propan-2-yl)amino]-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;3-(1-benzofuran-2-yl)-2-[methyl(propan-2-yl)amino]-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;3-cyclohexyl-2-[methyl(propan-2-yl)amino]-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;3-cyclopentyl-2-[methyl(propan-2-yl)amino]-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;2-[methyl(propan-2-yl)amino]-3-thiophen-2-yl-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;2-morpholin-4-yl-3-propan-2-yl-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-2-[methyl(propan-2-yl)amino]-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;3-(1-benzofuran-2-yl)-2-[methyl(propan-2-yl)amino]-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;3-cyclohexyl-2-[methyl(propan-2-yl)amino]-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;3-cyclopentyl-2-[methyl(propan-2-yl)amino]-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;2-[methyl(propan-2-yl)amino]-3-thiophen-2-yl-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;2-morpholin-4-yl-3-propan-2-yl-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid
PubChem CID160691984
Molecular FormulaC99H116N24O16S
Molecular Weight1930.24 g/mol
Exact Mass1928.87
IUPAC Name3-(1,3-benzodioxol-5-yl)-2-[methyl(propan-2-yl)amino]-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;3-(1-benzofuran-2-yl)-2-[methyl(propan-2-yl)amino]-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;3-cyclohexyl-2-[methyl(propan-2-yl)amino]-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;3-cyclopentyl-2-[methyl(propan-2-yl)amino]-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;2-[methyl(propan-2-yl)amino]-3-thiophen-2-yl-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;2-morpholin-4-yl-3-propan-2-yl-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid
SMILESCC(C)N(C)c1nc2c(nc1-c1cc3ccccc3o1)N=C(C(=O)O)C2.CC(C)N(C)c1nc2c(nc1-c1ccc3c(c1)OCO3)N=C(C(=O)O)C2.CC(C)N(C)c1nc2c(nc1-c1cccs1)N=C(C(=O)O)C2.CC(C)N(C)c1nc2c(nc1C1CCCC1)N=C(C(=O)O)C2.CC(C)N(C)c1nc2c(nc1C1CCCCC1)N=C(C(=O)O)C2.CC(C)c1nc2c(nc1N1CCOCC1)CC(C(=O)O)=N2
InChIInChI=1S/C19H18N4O3.C18H18N4O4.C17H24N4O2.C16H22N4O2.C15H16N4O2S.C14H18N4O3/c1-10(2)23(3)18-16(15-8-11-6-4-5-7-14(11)26-15)22-17-12(21-18)9-13(20-17)19(24)25;1-9(2)22(3)17-15(10-4-5-13-14(6-10)26-8-25-13)21-16-11(20-17)7-12(19-16)18(23)24;1-10(2)21(3)16-14(11-7-5-4-6-8-11)20-15-12(19-16)9-13(18-15)17(22)23;1-9(2)20(3)15-13(10-6-4-5-7-10)19-14-11(18-15)8-12(17-14)16(21)22;1-8(2)19(3)14-12(11-5-4-6-22-11)18-13-9(17-14)7-10(16-13)15(20)21;1-8(2)11-13(18-3-5-21-6-4-18)16-9-7-10(14(19)20)15-12(9)17-11/h4-8,10H,9H2,1-3H3,(H,24,25);4-6,9H,7-8H2,1-3H3,(H,23,24);10-11H,4-9H2,1-3H3,(H,22,23);9-10H,4-8H2,1-3H3,(H,21,22);4-6,8H,7H2,1-3H3,(H,20,21);8H,3-7H2,1-2H3,(H,19,20)
InChIKeyRPNGZAKDCZURTR-UHFFFAOYSA-N
XLogP15.56
TPSA512.91 Ų
H-Bond Donors6
H-Bond Acceptors35
Rotatable Bonds23
Heavy Atoms140
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001930.24
LogP ≤ 515.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1035

Analyze 3-(1,3-benzodioxol-5-yl)-2-[methyl(propan-2-yl)amino]-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;3-(1-benzofuran-2-yl)-2-[methyl(propan-2-yl)amino]-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;3-cyclohexyl-2-[methyl(propan-2-yl)amino]-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;3-cyclopentyl-2-[methyl(propan-2-yl)amino]-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;2-[methyl(propan-2-yl)amino]-3-thiophen-2-yl-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;2-morpholin-4-yl-3-propan-2-yl-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-[methyl(propan-2-yl)amino]-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;3-(1-benzofuran-2-yl)-2-[methyl(propan-2-yl)amino]-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;3-cyclohexyl-2-[methyl(propan-2-yl)amino]-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;3-cyclopentyl-2-[methyl(propan-2-yl)amino]-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;2-[methyl(propan-2-yl)amino]-3-thiophen-2-yl-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;2-morpholin-4-yl-3-propan-2-yl-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-[methyl(propan-2-yl)amino]-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;3-(1-benzofuran-2-yl)-2-[methyl(propan-2-yl)amino]-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;3-cyclohexyl-2-[methyl(propan-2-yl)amino]-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;3-cyclopentyl-2-[methyl(propan-2-yl)amino]-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;2-[methyl(propan-2-yl)amino]-3-thiophen-2-yl-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;2-morpholin-4-yl-3-propan-2-yl-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid (CID 160691984) is 3-(1,3-benzodioxol-5-yl)-2-[methyl(propan-2-yl)amino]-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;3-(1-benzofuran-2-yl)-2-[methyl(propan-2-yl)amino]-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;3-cyclohexyl-2-[methyl(propan-2-yl)amino]-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;3-cyclopentyl-2-[methyl(propan-2-yl)amino]-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;2-[methyl(propan-2-yl)amino]-3-thiophen-2-yl-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;2-morpholin-4-yl-3-propan-2-yl-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-2-[methyl(propan-2-yl)amino]-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;3-(1-benzofuran-2-yl)-2-[methyl(propan-2-yl)amino]-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;3-cyclohexyl-2-[methyl(propan-2-yl)amino]-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;3-cyclopentyl-2-[methyl(propan-2-yl)amino]-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;2-[methyl(propan-2-yl)amino]-3-thiophen-2-yl-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;2-morpholin-4-yl-3-propan-2-yl-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-2-[methyl(propan-2-yl)amino]-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;3-(1-benzofuran-2-yl)-2-[methyl(propan-2-yl)amino]-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;3-cyclohexyl-2-[methyl(propan-2-yl)amino]-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;3-cyclopentyl-2-[methyl(propan-2-yl)amino]-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;2-[methyl(propan-2-yl)amino]-3-thiophen-2-yl-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;2-morpholin-4-yl-3-propan-2-yl-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid is CC(C)N(C)c1nc2c(nc1-c1cc3ccccc3o1)N=C(C(=O)O)C2.CC(C)N(C)c1nc2c(nc1-c1ccc3c(c1)OCO3)N=C(C(=O)O)C2.CC(C)N(C)c1nc2c(nc1-c1cccs1)N=C(C(=O)O)C2.CC(C)N(C)c1nc2c(nc1C1CCCC1)N=C(C(=O)O)C2.CC(C)N(C)c1nc2c(nc1C1CCCCC1)N=C(C(=O)O)C2.CC(C)c1nc2c(nc1N1CCOCC1)CC(C(=O)O)=N2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-2-[methyl(propan-2-yl)amino]-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;3-(1-benzofuran-2-yl)-2-[methyl(propan-2-yl)amino]-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;3-cyclohexyl-2-[methyl(propan-2-yl)amino]-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;3-cyclopentyl-2-[methyl(propan-2-yl)amino]-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;2-[methyl(propan-2-yl)amino]-3-thiophen-2-yl-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;2-morpholin-4-yl-3-propan-2-yl-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid?
The InChIKey is RPNGZAKDCZURTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3.C18H18N4O4.C17H24N4O2.C16H22N4O2.C15H16N4O2S.C14H18N4O3/c1-10(2)23(3)18-16(15-8-11-6-4-5-7-14(11)26-15)22-17-12(21-18)9-13(20-17)19(24)25;1-9(2)22(3)17-15(10-4-5-13-14(6-10)26-8-25-13)21-16-11(20-17)7-12(19-16)18(23)24;1-10(2)21(3)16-14(11-7-5-4-6-8-11)20-15-12(19-16)9-13(18-15)17(22)23;1-9(2)20(3)15-13(10-6-4-5-7-10)19-14-11(18-15)8-12(17-14)16(21)22;1-8(2)19(3)14-12(11-5-4-6-22-11)18-13-9(17-14)7-10(16-13)15(20)21;1-8(2)11-13(18-3-5-21-6-4-18)16-9-7-10(14(19)20)15-12(9)17-11/h4-8,10H,9H2,1-3H3,(H,24,25);4-6,9H,7-8H2,1-3H3,(H,23,24);10-11H,4-9H2,1-3H3,(H,22,23);9-10H,4-8H2,1-3H3,(H,21,22);4-6,8H,7H2,1-3H3,(H,20,21);8H,3-7H2,1-2H3,(H,19,20).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-2-[methyl(propan-2-yl)amino]-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;3-(1-benzofuran-2-yl)-2-[methyl(propan-2-yl)amino]-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;3-cyclohexyl-2-[methyl(propan-2-yl)amino]-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;3-cyclopentyl-2-[methyl(propan-2-yl)amino]-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;2-[methyl(propan-2-yl)amino]-3-thiophen-2-yl-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;2-morpholin-4-yl-3-propan-2-yl-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid?
3-(1,3-benzodioxol-5-yl)-2-[methyl(propan-2-yl)amino]-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;3-(1-benzofuran-2-yl)-2-[methyl(propan-2-yl)amino]-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;3-cyclohexyl-2-[methyl(propan-2-yl)amino]-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;3-cyclopentyl-2-[methyl(propan-2-yl)amino]-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;2-[methyl(propan-2-yl)amino]-3-thiophen-2-yl-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;2-morpholin-4-yl-3-propan-2-yl-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid has a molecular weight of 1930.24 g/mol, XLogP of 15.56, 23 rotatable bonds, 6 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-2-[methyl(propan-2-yl)amino]-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;3-(1-benzofuran-2-yl)-2-[methyl(propan-2-yl)amino]-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;3-cyclohexyl-2-[methyl(propan-2-yl)amino]-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;3-cyclopentyl-2-[methyl(propan-2-yl)amino]-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;2-[methyl(propan-2-yl)amino]-3-thiophen-2-yl-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid;2-morpholin-4-yl-3-propan-2-yl-7H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid is sourced from PubChem (CID 160691984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).