N-[(4-benzylmorpholin-2-yl)methyl]-4-tert-butyl-N-piperidin-4-ylbenzenesulfonamide;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine

C48H68N10O4S — CID 158464009

About N-[(4-benzylmorpholin-2-yl)methyl]-4-tert-butyl-N-piperidin-4-ylbenzenesulfonamide;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine

N-[(4-benzylmorpholin-2-yl)methyl]-4-tert-butyl-N-piperidin-4-ylbenzenesulfonamide;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine (PubChem CID 158464009) has the molecular formula C48H68N10O4S and a molecular weight of 881.20 g/mol. Its IUPAC name is N-[(4-benzylmorpholin-2-yl)methyl]-4-tert-butyl-N-piperidin-4-ylbenzenesulfonamide;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine.

Molecular Properties

• Compound Name: N-[(4-benzylmorpholin-2-yl)methyl]-4-tert-butyl-N-piperidin-4-ylbenzenesulfonamide;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine
• PubChem CID: 158464009
• Molecular Formula: C48H68N10O4S
• Molecular Weight: 881.20 g/mol
• Exact Mass: 880.51
• IUPAC Name: N-[(4-benzylmorpholin-2-yl)methyl]-4-tert-butyl-N-piperidin-4-ylbenzenesulfonamide;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine
• SMILES: CC(C)(C)c1cc2cn(-c3ccc(CNCCCN=C(N)N)cc3)c(=O)nc2[nH]1.CC(C)(C)c1ccc(S(=O)(=O)N(CC2CN(Cc3ccccc3)CCO2)C2CCNCC2)cc1
• InChI: InChI=1S/C27H39N3O3S.C21H29N7O/c1-27(2,3)23-9-11-26(12-10-23)34(31,32)30(24-13-15-28-16-14-24)21-25-20-29(17-18-33-25)19-22-7-5-4-6-8-22;1-21(2,3)17-11-15-13-28(20(29)27-18(15)26-17)16-7-5-14(6-8-16)12-24-9-4-10-25-19(22)23/h4-12,24-25,28H,13-21H2,1-3H3;5-8,11,13,24H,4,9-10,12H2,1-3H3,(H4,22,23,25)(H,26,27,29)
• InChIKey: HFNHPUALSLWCKL-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 188.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.20
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4-benzylmorpholin-2-yl)methyl]-4-tert-butyl-N-piperidin-4-ylbenzenesulfonamide;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine?

The IUPAC name of N-[(4-benzylmorpholin-2-yl)methyl]-4-tert-butyl-N-piperidin-4-ylbenzenesulfonamide;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine (CID 158464009) is N-[(4-benzylmorpholin-2-yl)methyl]-4-tert-butyl-N-piperidin-4-ylbenzenesulfonamide;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine.

What is the SMILES notation for N-[(4-benzylmorpholin-2-yl)methyl]-4-tert-butyl-N-piperidin-4-ylbenzenesulfonamide;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine?

The canonical SMILES for N-[(4-benzylmorpholin-2-yl)methyl]-4-tert-butyl-N-piperidin-4-ylbenzenesulfonamide;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine is CC(C)(C)c1cc2cn(-c3ccc(CNCCCN=C(N)N)cc3)c(=O)nc2[nH]1.CC(C)(C)c1ccc(S(=O)(=O)N(CC2CN(Cc3ccccc3)CCO2)C2CCNCC2)cc1.

What is the InChIKey of N-[(4-benzylmorpholin-2-yl)methyl]-4-tert-butyl-N-piperidin-4-ylbenzenesulfonamide;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine?

The InChIKey is HFNHPUALSLWCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O3S.C21H29N7O/c1-27(2,3)23-9-11-26(12-10-23)34(31,32)30(24-13-15-28-16-14-24)21-25-20-29(17-18-33-25)19-22-7-5-4-6-8-22;1-21(2,3)17-11-15-13-28(20(29)27-18(15)26-17)16-7-5-14(6-8-16)12-24-9-4-10-25-19(22)23/h4-12,24-25,28H,13-21H2,1-3H3;5-8,11,13,24H,4,9-10,12H2,1-3H3,(H4,22,23,25)(H,26,27,29).

What are the key properties of N-[(4-benzylmorpholin-2-yl)methyl]-4-tert-butyl-N-piperidin-4-ylbenzenesulfonamide;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine?

N-[(4-benzylmorpholin-2-yl)methyl]-4-tert-butyl-N-piperidin-4-ylbenzenesulfonamide;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine has a molecular weight of 881.20 g/mol, XLogP of 5.39, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-benzylmorpholin-2-yl)methyl]-4-tert-butyl-N-piperidin-4-ylbenzenesulfonamide;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine is sourced from PubChem (CID 158464009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).