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

C35H48F2N14O4S2 — CID 90913454

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

6-N-[2-(2-aminoethylsulfanyl)-3-[6-(diaminomethylideneamino)hexanoylamino]-5-fluorophenyl]-4-N-[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-fluorophenyl]pyrimidine-4,6-dicarboxamide (PubChem CID 90913454) has the molecular formula C35H48F2N14O4S2 and a molecular weight of 830.99 g/mol. Its IUPAC name is 6-N-[2-(2-aminoethylsulfanyl)-3-[6-(diaminomethylideneamino)hexanoylamino]-5-fluorophenyl]-4-N-[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-fluorophenyl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

• Compound Name: 6-N-[2-(2-aminoethylsulfanyl)-3-[6-(diaminomethylideneamino)hexanoylamino]-5-fluorophenyl]-4-N-[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-fluorophenyl]pyrimidine-4,6-dicarboxamide
• PubChem CID: 90913454
• Molecular Formula: C35H48F2N14O4S2
• Molecular Weight: 830.99 g/mol
• Exact Mass: 830.34
• IUPAC Name: 6-N-[2-(2-aminoethylsulfanyl)-3-[6-(diaminomethylideneamino)hexanoylamino]-5-fluorophenyl]-4-N-[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-fluorophenyl]pyrimidine-4,6-dicarboxamide
• SMILES: NCCSc1c(NC(=O)CCCCCN=C(N)N)cc(F)cc1NC(=O)c1cc(C(=O)Nc2cc(F)cc(NC(=O)CCCCN=C(N)N)c2SCCN)ncn1
• InChI: InChI=1S/C35H48F2N14O4S2/c36-20-14-22(48-28(52)6-2-1-4-10-44-34(40)41)30(56-12-8-38)24(16-20)50-32(54)26-18-27(47-19-46-26)33(55)51-25-17-21(37)15-23(31(25)57-13-9-39)49-29(53)7-3-5-11-45-35(42)43/h14-19H,1-13,38-39H2,(H,48,52)(H,49,53)(H,50,54)(H,51,55)(H4,40,41,44)(H4,42,43,45)
• InChIKey: ZWQBXYSIKMQIOX-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 323.02 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	830.99
LogP ≤ 5	2.52
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 6-N-[2-(2-aminoethylsulfanyl)-3-[6-(diaminomethylideneamino)hexanoylamino]-5-fluorophenyl]-4-N-[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-fluorophenyl]pyrimidine-4,6-dicarboxamide?

The IUPAC name of 6-N-[2-(2-aminoethylsulfanyl)-3-[6-(diaminomethylideneamino)hexanoylamino]-5-fluorophenyl]-4-N-[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-fluorophenyl]pyrimidine-4,6-dicarboxamide (CID 90913454) is 6-N-[2-(2-aminoethylsulfanyl)-3-[6-(diaminomethylideneamino)hexanoylamino]-5-fluorophenyl]-4-N-[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-fluorophenyl]pyrimidine-4,6-dicarboxamide.

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

The canonical SMILES for 6-N-[2-(2-aminoethylsulfanyl)-3-[6-(diaminomethylideneamino)hexanoylamino]-5-fluorophenyl]-4-N-[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-fluorophenyl]pyrimidine-4,6-dicarboxamide is NCCSc1c(NC(=O)CCCCCN=C(N)N)cc(F)cc1NC(=O)c1cc(C(=O)Nc2cc(F)cc(NC(=O)CCCCN=C(N)N)c2SCCN)ncn1.

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

The InChIKey is ZWQBXYSIKMQIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48F2N14O4S2/c36-20-14-22(48-28(52)6-2-1-4-10-44-34(40)41)30(56-12-8-38)24(16-20)50-32(54)26-18-27(47-19-46-26)33(55)51-25-17-21(37)15-23(31(25)57-13-9-39)49-29(53)7-3-5-11-45-35(42)43/h14-19H,1-13,38-39H2,(H,48,52)(H,49,53)(H,50,54)(H,51,55)(H4,40,41,44)(H4,42,43,45).

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

6-N-[2-(2-aminoethylsulfanyl)-3-[6-(diaminomethylideneamino)hexanoylamino]-5-fluorophenyl]-4-N-[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-fluorophenyl]pyrimidine-4,6-dicarboxamide has a molecular weight of 830.99 g/mol, XLogP of 2.52, 23 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[2-(2-aminoethylsulfanyl)-3-[6-(diaminomethylideneamino)hexanoylamino]-5-fluorophenyl]-4-N-[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-fluorophenyl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 90913454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).