4-N,6-N-bis[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]pyrimidine-4,6-dicarboxamide

C34H48N14O4S2 — CID 44632622

About 4-N,6-N-bis[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]pyrimidine-4,6-dicarboxamide

4-N,6-N-bis[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]pyrimidine-4,6-dicarboxamide (PubChem CID 44632622) has the molecular formula C34H48N14O4S2 and a molecular weight of 780.99 g/mol. Its IUPAC name is 4-N,6-N-bis[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

• Compound Name: 4-N,6-N-bis[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]pyrimidine-4,6-dicarboxamide
• PubChem CID: 44632622
• Molecular Formula: C34H48N14O4S2
• Molecular Weight: 780.99 g/mol
• Exact Mass: 780.34
• IUPAC Name: 4-N,6-N-bis[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]pyrimidine-4,6-dicarboxamide
• SMILES: NCCSc1c(NC(=O)CCCCN=C(N)N)cccc1NC(=O)c1cc(C(=O)Nc2cccc(NC(=O)CCCCN=C(N)N)c2SCCN)ncn1
• InChI: InChI=1S/C34H48N14O4S2/c35-13-17-53-29-21(45-27(49)11-1-3-15-41-33(37)38)7-5-9-23(29)47-31(51)25-19-26(44-20-43-25)32(52)48-24-10-6-8-22(30(24)54-18-14-36)46-28(50)12-2-4-16-42-34(39)40/h5-10,19-20H,1-4,11-18,35-36H2,(H,45,49)(H,46,50)(H,47,51)(H,48,52)(H4,37,38,41)(H4,39,40,42)
• InChIKey: IZRQFOGUPCDJIB-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 323.02 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	780.99
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

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 4-N,6-N-bis[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]pyrimidine-4,6-dicarboxamide?

The IUPAC name of 4-N,6-N-bis[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]pyrimidine-4,6-dicarboxamide (CID 44632622) is 4-N,6-N-bis[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]pyrimidine-4,6-dicarboxamide.

What is the SMILES notation for 4-N,6-N-bis[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]pyrimidine-4,6-dicarboxamide?

The canonical SMILES for 4-N,6-N-bis[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]pyrimidine-4,6-dicarboxamide is NCCSc1c(NC(=O)CCCCN=C(N)N)cccc1NC(=O)c1cc(C(=O)Nc2cccc(NC(=O)CCCCN=C(N)N)c2SCCN)ncn1.

What is the InChIKey of 4-N,6-N-bis[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]pyrimidine-4,6-dicarboxamide?

The InChIKey is IZRQFOGUPCDJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N14O4S2/c35-13-17-53-29-21(45-27(49)11-1-3-15-41-33(37)38)7-5-9-23(29)47-31(51)25-19-26(44-20-43-25)32(52)48-24-10-6-8-22(30(24)54-18-14-36)46-28(50)12-2-4-16-42-34(39)40/h5-10,19-20H,1-4,11-18,35-36H2,(H,45,49)(H,46,50)(H,47,51)(H,48,52)(H4,37,38,41)(H4,39,40,42).

What are the key properties of 4-N,6-N-bis[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]pyrimidine-4,6-dicarboxamide?

4-N,6-N-bis[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]pyrimidine-4,6-dicarboxamide has a molecular weight of 780.99 g/mol, XLogP of 1.85, 22 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N,6-N-bis[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 44632622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).