4-[(cyclopentylamino)methyl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;3-(methylaminomethyl)-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;molecular hydrogen;3-[[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]carbamoyl]benzoic acid

C75H96N14O11S3 — CID 159756433

About 4-[(cyclopentylamino)methyl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;3-(methylaminomethyl)-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;molecular hydrogen;3-[[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]carbamoyl]benzoic acid

4-[(cyclopentylamino)methyl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;3-(methylaminomethyl)-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;molecular hydrogen;3-[[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]carbamoyl]benzoic acid (PubChem CID 159756433) has the molecular formula C75H96N14O11S3 and a molecular weight of 1465.88 g/mol. Its IUPAC name is 4-[(cyclopentylamino)methyl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;3-(methylaminomethyl)-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;molecular hydrogen;3-[[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(cyclopentylamino)methyl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;3-(methylaminomethyl)-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;molecular hydrogen;3-[[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]carbamoyl]benzoic acid
• PubChem CID: 159756433
• Molecular Formula: C75H96N14O11S3
• Molecular Weight: 1465.88 g/mol
• Exact Mass: 1464.65
• IUPAC Name: 4-[(cyclopentylamino)methyl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;3-(methylaminomethyl)-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;molecular hydrogen;3-[[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]carbamoyl]benzoic acid
• SMILES: CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(NC(=O)c4ccc(CNC5CCCC5)cc4)c3n2)cc1.CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(NC(=O)c4cccc(C(=O)O)c4)c3n2)cc1.CNCc1cccc(C(=O)Nc2c[nH]c3ncc(-c4ccc(S(=O)(=O)C(C)C)cc4)nc23)c1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C28H31N5O3S.C24H25N5O3S.C23H20N4O5S.10H2/c1-18(2)37(35,36)23-13-11-20(12-14-23)24-16-30-27-26(32-24)25(17-31-27)33-28(34)21-9-7-19(8-10-21)15-29-22-5-3-4-6-22;1-15(2)33(31,32)19-9-7-17(8-10-19)20-13-26-23-22(28-20)21(14-27-23)29-24(30)18-6-4-5-16(11-18)12-25-3;1-13(2)33(31,32)17-8-6-14(7-9-17)18-11-24-21-20(26-18)19(12-25-21)27-22(28)15-4-3-5-16(10-15)23(29)30;;;;;;;;;;/h7-14,16-18,22,29H,3-6,15H2,1-2H3,(H,30,31)(H,33,34);4-11,13-15,25H,12H2,1-3H3,(H,26,27)(H,29,30);3-13H,1-2H3,(H,24,25)(H,27,28)(H,29,30);10*1H
• InChIKey: NEHZJEWBLZVJSE-UHFFFAOYSA-N
• XLogP: 15.09
• TPSA: 375.79 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1465.88
LogP ≤ 5	15.09
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 4-[(cyclopentylamino)methyl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;3-(methylaminomethyl)-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;molecular hydrogen;3-[[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]carbamoyl]benzoic acid?

The IUPAC name of 4-[(cyclopentylamino)methyl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;3-(methylaminomethyl)-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;molecular hydrogen;3-[[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]carbamoyl]benzoic acid (CID 159756433) is 4-[(cyclopentylamino)methyl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;3-(methylaminomethyl)-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;molecular hydrogen;3-[[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]carbamoyl]benzoic acid.

What is the SMILES notation for 4-[(cyclopentylamino)methyl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;3-(methylaminomethyl)-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;molecular hydrogen;3-[[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]carbamoyl]benzoic acid?

The canonical SMILES for 4-[(cyclopentylamino)methyl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;3-(methylaminomethyl)-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;molecular hydrogen;3-[[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]carbamoyl]benzoic acid is CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(NC(=O)c4ccc(CNC5CCCC5)cc4)c3n2)cc1.CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(NC(=O)c4cccc(C(=O)O)c4)c3n2)cc1.CNCc1cccc(C(=O)Nc2c[nH]c3ncc(-c4ccc(S(=O)(=O)C(C)C)cc4)nc23)c1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 4-[(cyclopentylamino)methyl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;3-(methylaminomethyl)-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;molecular hydrogen;3-[[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]carbamoyl]benzoic acid?

The InChIKey is NEHZJEWBLZVJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3S.C24H25N5O3S.C23H20N4O5S.10H2/c1-18(2)37(35,36)23-13-11-20(12-14-23)24-16-30-27-26(32-24)25(17-31-27)33-28(34)21-9-7-19(8-10-21)15-29-22-5-3-4-6-22;1-15(2)33(31,32)19-9-7-17(8-10-19)20-13-26-23-22(28-20)21(14-27-23)29-24(30)18-6-4-5-16(11-18)12-25-3;1-13(2)33(31,32)17-8-6-14(7-9-17)18-11-24-21-20(26-18)19(12-25-21)27-22(28)15-4-3-5-16(10-15)23(29)30;;;;;;;;;;/h7-14,16-18,22,29H,3-6,15H2,1-2H3,(H,30,31)(H,33,34);4-11,13-15,25H,12H2,1-3H3,(H,26,27)(H,29,30);3-13H,1-2H3,(H,24,25)(H,27,28)(H,29,30);10*1H.

What are the key properties of 4-[(cyclopentylamino)methyl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;3-(methylaminomethyl)-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;molecular hydrogen;3-[[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]carbamoyl]benzoic acid?

4-[(cyclopentylamino)methyl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;3-(methylaminomethyl)-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;molecular hydrogen;3-[[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]carbamoyl]benzoic acid has a molecular weight of 1465.88 g/mol, XLogP of 15.09, 21 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(cyclopentylamino)methyl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;3-(methylaminomethyl)-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;molecular hydrogen;3-[[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 159756433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).