4-(azetidin-3-ylamino)-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;4-[2-(dimethylamino)ethoxy]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-4-pyrrolidin-2-ylbenzamide;N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carboxamide

C100H105N21O13S5 — CID 159967526

About 4-(azetidin-3-ylamino)-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;4-[2-(dimethylamino)ethoxy]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-4-pyrrolidin-2-ylbenzamide;N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carboxamide

4-(azetidin-3-ylamino)-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;4-[2-(dimethylamino)ethoxy]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-4-pyrrolidin-2-ylbenzamide;N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carboxamide (PubChem CID 159967526) has the molecular formula C100H105N21O13S5 and a molecular weight of 1969.41 g/mol. Its IUPAC name is 4-(azetidin-3-ylamino)-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;4-[2-(dimethylamino)ethoxy]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-4-pyrrolidin-2-ylbenzamide;N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-(azetidin-3-ylamino)-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;4-[2-(dimethylamino)ethoxy]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-4-pyrrolidin-2-ylbenzamide;N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carboxamide
• PubChem CID: 159967526
• Molecular Formula: C100H105N21O13S5
• Molecular Weight: 1969.41 g/mol
• Exact Mass: 1967.68
• IUPAC Name: 4-(azetidin-3-ylamino)-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;4-[2-(dimethylamino)ethoxy]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-4-pyrrolidin-2-ylbenzamide;N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carboxamide
• SMILES: CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(NC(=O)c4cc5c(s4)CNCC5)c3n2)cc1.CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(NC(=O)c4ccc(C5CCCN5)cc4)c3n2)cc1.CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(NC(=O)c4ccc(NC5CNC5)cc4)c3n2)cc1.CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(NC(=O)c4ccc(OCCN(C)C)cc4)c3n2)cc1
• InChI: InChI=1S/C26H29N5O4S.C26H27N5O3S.C25H26N6O3S.C23H23N5O3S2/c1-17(2)36(33,34)21-11-7-18(8-12-21)22-15-27-25-24(29-22)23(16-28-25)30-26(32)19-5-9-20(10-6-19)35-14-13-31(3)4;1-16(2)35(33,34)20-11-9-18(10-12-20)22-14-28-25-24(30-22)23(15-29-25)31-26(32)19-7-5-17(6-8-19)21-4-3-13-27-21;1-15(2)35(33,34)20-9-5-16(6-10-20)21-13-27-24-23(30-21)22(14-28-24)31-25(32)17-3-7-18(8-4-17)29-19-11-26-12-19;1-13(2)33(30,31)16-5-3-14(4-6-16)17-10-25-22-21(27-17)18(11-26-22)28-23(29)19-9-15-7-8-24-12-20(15)32-19/h5-12,15-17H,13-14H2,1-4H3,(H,27,28)(H,30,32);5-12,14-16,21,27H,3-4,13H2,1-2H3,(H,28,29)(H,31,32);3-10,13-15,19,26,29H,11-12H2,1-2H3,(H,27,28)(H,31,32);3-6,9-11,13,24H,7-8,12H2,1-2H3,(H,25,26)(H,28,29)
• InChIKey: OECXGNJOXRUBAT-UHFFFAOYSA-N
• XLogP: 15.69
• TPSA: 479.83 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 27
• Rotatable Bonds: 27
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1969.41
LogP ≤ 5	15.69
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of 4-(azetidin-3-ylamino)-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;4-[2-(dimethylamino)ethoxy]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-4-pyrrolidin-2-ylbenzamide;N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carboxamide?

The IUPAC name of 4-(azetidin-3-ylamino)-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;4-[2-(dimethylamino)ethoxy]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-4-pyrrolidin-2-ylbenzamide;N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carboxamide (CID 159967526) is 4-(azetidin-3-ylamino)-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;4-[2-(dimethylamino)ethoxy]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-4-pyrrolidin-2-ylbenzamide;N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carboxamide.

What is the SMILES notation for 4-(azetidin-3-ylamino)-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;4-[2-(dimethylamino)ethoxy]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-4-pyrrolidin-2-ylbenzamide;N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carboxamide?

The canonical SMILES for 4-(azetidin-3-ylamino)-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;4-[2-(dimethylamino)ethoxy]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-4-pyrrolidin-2-ylbenzamide;N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carboxamide is CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(NC(=O)c4cc5c(s4)CNCC5)c3n2)cc1.CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(NC(=O)c4ccc(C5CCCN5)cc4)c3n2)cc1.CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(NC(=O)c4ccc(NC5CNC5)cc4)c3n2)cc1.CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(NC(=O)c4ccc(OCCN(C)C)cc4)c3n2)cc1.

What is the InChIKey of 4-(azetidin-3-ylamino)-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;4-[2-(dimethylamino)ethoxy]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-4-pyrrolidin-2-ylbenzamide;N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carboxamide?

The InChIKey is OECXGNJOXRUBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4S.C26H27N5O3S.C25H26N6O3S.C23H23N5O3S2/c1-17(2)36(33,34)21-11-7-18(8-12-21)22-15-27-25-24(29-22)23(16-28-25)30-26(32)19-5-9-20(10-6-19)35-14-13-31(3)4;1-16(2)35(33,34)20-11-9-18(10-12-20)22-14-28-25-24(30-22)23(15-29-25)31-26(32)19-7-5-17(6-8-19)21-4-3-13-27-21;1-15(2)35(33,34)20-9-5-16(6-10-20)21-13-27-24-23(30-21)22(14-28-24)31-25(32)17-3-7-18(8-4-17)29-19-11-26-12-19;1-13(2)33(30,31)16-5-3-14(4-6-16)17-10-25-22-21(27-17)18(11-26-22)28-23(29)19-9-15-7-8-24-12-20(15)32-19/h5-12,15-17H,13-14H2,1-4H3,(H,27,28)(H,30,32);5-12,14-16,21,27H,3-4,13H2,1-2H3,(H,28,29)(H,31,32);3-10,13-15,19,26,29H,11-12H2,1-2H3,(H,27,28)(H,31,32);3-6,9-11,13,24H,7-8,12H2,1-2H3,(H,25,26)(H,28,29).

What are the key properties of 4-(azetidin-3-ylamino)-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;4-[2-(dimethylamino)ethoxy]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-4-pyrrolidin-2-ylbenzamide;N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carboxamide?

4-(azetidin-3-ylamino)-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;4-[2-(dimethylamino)ethoxy]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-4-pyrrolidin-2-ylbenzamide;N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carboxamide has a molecular weight of 1969.41 g/mol, XLogP of 15.69, 27 rotatable bonds, 12 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(azetidin-3-ylamino)-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;4-[2-(dimethylamino)ethoxy]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-4-pyrrolidin-2-ylbenzamide;N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 159967526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).