2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;N-[2-(4-methylpiperazin-1-yl)ethyl]-4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzamide;N-[3-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]pyridine-4-carboxamide;4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-pyridin-2-ylbenzenesulfonamide

C92H112FN25O8S — CID 159231299

About 2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;N-[2-(4-methylpiperazin-1-yl)ethyl]-4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzamide;N-[3-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]pyridine-4-carboxamide;4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-pyridin-2-ylbenzenesulfonamide

2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;N-[2-(4-methylpiperazin-1-yl)ethyl]-4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzamide;N-[3-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]pyridine-4-carboxamide;4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-pyridin-2-ylbenzenesulfonamide (PubChem CID 159231299) has the molecular formula C92H112FN25O8S and a molecular weight of 1747.14 g/mol. Its IUPAC name is 2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;N-[2-(4-methylpiperazin-1-yl)ethyl]-4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzamide;N-[3-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]pyridine-4-carboxamide;4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-pyridin-2-ylbenzenesulfonamide.

Molecular Properties

• Compound Name: 2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;N-[2-(4-methylpiperazin-1-yl)ethyl]-4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzamide;N-[3-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]pyridine-4-carboxamide;4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-pyridin-2-ylbenzenesulfonamide
• PubChem CID: 159231299
• Molecular Formula: C92H112FN25O8S
• Molecular Weight: 1747.14 g/mol
• Exact Mass: 1745.88
• IUPAC Name: 2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;N-[2-(4-methylpiperazin-1-yl)ethyl]-4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzamide;N-[3-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]pyridine-4-carboxamide;4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-pyridin-2-ylbenzenesulfonamide
• SMILES: CCC(CC)N1C(=O)Cc2cnc(Nc3ccc(C(=O)NCCN4CCN(C)CC4)cc3)nc21.CCC(CC)N1C(=O)Cc2cnc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc21.CCC(CC)N1C(=O)Cc2cnc(Nc3ccc(S(=O)(=O)Nc4ccccn4)cc3)nc21.CCC(CC)N1C(=O)Cc2cnc(Nc3cccc(NC(=O)c4ccncc4)c3)nc21
• InChI: InChI=1S/C25H35N7O2.C23H24N6O2.C22H29FN6O.C22H24N6O3S/c1-4-21(5-2)32-22(33)16-19-17-27-25(29-23(19)32)28-20-8-6-18(7-9-20)24(34)26-10-11-31-14-12-30(3)13-15-31;1-3-19(4-2)29-20(30)12-16-14-25-23(28-21(16)29)27-18-7-5-6-17(13-18)26-22(31)15-8-10-24-11-9-15;1-4-17(5-2)29-20(30)12-15-14-24-22(26-21(15)29)25-16-6-7-19(18(23)13-16)28-10-8-27(3)9-11-28;1-3-17(4-2)28-20(29)13-15-14-24-22(26-21(15)28)25-16-8-10-18(11-9-16)32(30,31)27-19-7-5-6-12-23-19/h6-9,17,21H,4-5,10-16H2,1-3H3,(H,26,34)(H,27,28,29);5-11,13-14,19H,3-4,12H2,1-2H3,(H,26,31)(H,25,27,28);6-7,13-14,17H,4-5,8-12H2,1-3H3,(H,24,25,26);5-12,14,17H,3-4,13H2,1-2H3,(H,23,27)(H,24,25,26)
• InChIKey: KSXYCVOKGLAWQO-UHFFFAOYSA-N
• XLogP: 12.90
• TPSA: 375.59 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 26
• Rotatable Bonds: 30
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1747.14
LogP ≤ 5	12.90
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;N-[2-(4-methylpiperazin-1-yl)ethyl]-4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzamide;N-[3-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]pyridine-4-carboxamide;4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-pyridin-2-ylbenzenesulfonamide?

The IUPAC name of 2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;N-[2-(4-methylpiperazin-1-yl)ethyl]-4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzamide;N-[3-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]pyridine-4-carboxamide;4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-pyridin-2-ylbenzenesulfonamide (CID 159231299) is 2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;N-[2-(4-methylpiperazin-1-yl)ethyl]-4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzamide;N-[3-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]pyridine-4-carboxamide;4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-pyridin-2-ylbenzenesulfonamide.

What is the SMILES notation for 2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;N-[2-(4-methylpiperazin-1-yl)ethyl]-4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzamide;N-[3-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]pyridine-4-carboxamide;4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-pyridin-2-ylbenzenesulfonamide?

The canonical SMILES for 2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;N-[2-(4-methylpiperazin-1-yl)ethyl]-4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzamide;N-[3-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]pyridine-4-carboxamide;4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-pyridin-2-ylbenzenesulfonamide is CCC(CC)N1C(=O)Cc2cnc(Nc3ccc(C(=O)NCCN4CCN(C)CC4)cc3)nc21.CCC(CC)N1C(=O)Cc2cnc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc21.CCC(CC)N1C(=O)Cc2cnc(Nc3ccc(S(=O)(=O)Nc4ccccn4)cc3)nc21.CCC(CC)N1C(=O)Cc2cnc(Nc3cccc(NC(=O)c4ccncc4)c3)nc21.

What is the InChIKey of 2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;N-[2-(4-methylpiperazin-1-yl)ethyl]-4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzamide;N-[3-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]pyridine-4-carboxamide;4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-pyridin-2-ylbenzenesulfonamide?

The InChIKey is KSXYCVOKGLAWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N7O2.C23H24N6O2.C22H29FN6O.C22H24N6O3S/c1-4-21(5-2)32-22(33)16-19-17-27-25(29-23(19)32)28-20-8-6-18(7-9-20)24(34)26-10-11-31-14-12-30(3)13-15-31;1-3-19(4-2)29-20(30)12-16-14-25-23(28-21(16)29)27-18-7-5-6-17(13-18)26-22(31)15-8-10-24-11-9-15;1-4-17(5-2)29-20(30)12-15-14-24-22(26-21(15)29)25-16-6-7-19(18(23)13-16)28-10-8-27(3)9-11-28;1-3-17(4-2)28-20(29)13-15-14-24-22(26-21(15)28)25-16-8-10-18(11-9-16)32(30,31)27-19-7-5-6-12-23-19/h6-9,17,21H,4-5,10-16H2,1-3H3,(H,26,34)(H,27,28,29);5-11,13-14,19H,3-4,12H2,1-2H3,(H,26,31)(H,25,27,28);6-7,13-14,17H,4-5,8-12H2,1-3H3,(H,24,25,26);5-12,14,17H,3-4,13H2,1-2H3,(H,23,27)(H,24,25,26).

What are the key properties of 2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;N-[2-(4-methylpiperazin-1-yl)ethyl]-4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzamide;N-[3-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]pyridine-4-carboxamide;4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-pyridin-2-ylbenzenesulfonamide?

2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;N-[2-(4-methylpiperazin-1-yl)ethyl]-4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzamide;N-[3-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]pyridine-4-carboxamide;4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-pyridin-2-ylbenzenesulfonamide has a molecular weight of 1747.14 g/mol, XLogP of 12.90, 30 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;N-[2-(4-methylpiperazin-1-yl)ethyl]-4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzamide;N-[3-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]pyridine-4-carboxamide;4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-pyridin-2-ylbenzenesulfonamide is sourced from PubChem (CID 159231299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).