7-cyclohexyl-2-[4-(4-methylpiperazin-1-yl)anilino]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]-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

C115H141N31O9S — CID 157082068

About 7-cyclohexyl-2-[4-(4-methylpiperazin-1-yl)anilino]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]-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

7-cyclohexyl-2-[4-(4-methylpiperazin-1-yl)anilino]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]-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 157082068) has the molecular formula C115H141N31O9S and a molecular weight of 2133.67 g/mol. Its IUPAC name is 7-cyclohexyl-2-[4-(4-methylpiperazin-1-yl)anilino]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]-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: 7-cyclohexyl-2-[4-(4-methylpiperazin-1-yl)anilino]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]-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: 157082068
• Molecular Formula: C115H141N31O9S
• Molecular Weight: 2133.67 g/mol
• Exact Mass: 2132.12
• IUPAC Name: 7-cyclohexyl-2-[4-(4-methylpiperazin-1-yl)anilino]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]-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(S(=O)(=O)Nc4ccccn4)cc3)nc21.CCC(CC)N1C(=O)Cc2cnc(Nc3cccc(NC(=O)c4ccncc4)c3)nc21.CN1CCN(c2ccc(Nc3ncc4c(n3)N(C3CCCC3)C(=O)C4)cc2)CC1.CN1CCN(c2ccc(Nc3ncc4c(n3)N(C3CCCCC3)C(=O)C4)cc2)CC1
• InChI: InChI=1S/C25H35N7O2.C23H24N6O2.C23H30N6O.C22H24N6O3S.C22H28N6O/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;1-27-11-13-28(14-12-27)19-9-7-18(8-10-19)25-23-24-16-17-15-21(30)29(22(17)26-23)20-5-3-2-4-6-20;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;1-26-10-12-27(13-11-26)18-8-6-17(7-9-18)24-22-23-15-16-14-20(29)28(21(16)25-22)19-4-2-3-5-19/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);7-10,16,20H,2-6,11-15H2,1H3,(H,24,25,26);5-12,14,17H,3-4,13H2,1-2H3,(H,23,27)(H,24,25,26);6-9,15,19H,2-5,10-14H2,1H3,(H,23,24,25)
• InChIKey: ADQWOASIUPOSJR-UHFFFAOYSA-N
• XLogP: 15.71
• TPSA: 440.19 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 32
• Rotatable Bonds: 32
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2133.67
LogP ≤ 5	15.71
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-cyclohexyl-2-[4-(4-methylpiperazin-1-yl)anilino]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]-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 7-cyclohexyl-2-[4-(4-methylpiperazin-1-yl)anilino]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]-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 157082068) is 7-cyclohexyl-2-[4-(4-methylpiperazin-1-yl)anilino]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]-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 7-cyclohexyl-2-[4-(4-methylpiperazin-1-yl)anilino]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]-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 7-cyclohexyl-2-[4-(4-methylpiperazin-1-yl)anilino]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]-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(S(=O)(=O)Nc4ccccn4)cc3)nc21.CCC(CC)N1C(=O)Cc2cnc(Nc3cccc(NC(=O)c4ccncc4)c3)nc21.CN1CCN(c2ccc(Nc3ncc4c(n3)N(C3CCCC3)C(=O)C4)cc2)CC1.CN1CCN(c2ccc(Nc3ncc4c(n3)N(C3CCCCC3)C(=O)C4)cc2)CC1.

What is the InChIKey of 7-cyclohexyl-2-[4-(4-methylpiperazin-1-yl)anilino]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]-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 ADQWOASIUPOSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N7O2.C23H24N6O2.C23H30N6O.C22H24N6O3S.C22H28N6O/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;1-27-11-13-28(14-12-27)19-9-7-18(8-10-19)25-23-24-16-17-15-21(30)29(22(17)26-23)20-5-3-2-4-6-20;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;1-26-10-12-27(13-11-26)18-8-6-17(7-9-18)24-22-23-15-16-14-20(29)28(21(16)25-22)19-4-2-3-5-19/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);7-10,16,20H,2-6,11-15H2,1H3,(H,24,25,26);5-12,14,17H,3-4,13H2,1-2H3,(H,23,27)(H,24,25,26);6-9,15,19H,2-5,10-14H2,1H3,(H,23,24,25).

What are the key properties of 7-cyclohexyl-2-[4-(4-methylpiperazin-1-yl)anilino]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]-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?

7-cyclohexyl-2-[4-(4-methylpiperazin-1-yl)anilino]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]-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 2133.67 g/mol, XLogP of 15.71, 32 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 7-cyclohexyl-2-[4-(4-methylpiperazin-1-yl)anilino]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]-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 157082068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).