N-[3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-ynyl]-1-(2-formamidoethyl)piperidine-4-carboxamide

C28H42N10O2S — CID 168958625

About N-[3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-ynyl]-1-(2-formamidoethyl)piperidine-4-carboxamide

N-[3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-ynyl]-1-(2-formamidoethyl)piperidine-4-carboxamide (PubChem CID 168958625) has the molecular formula C28H42N10O2S and a molecular weight of 582.78 g/mol. Its IUPAC name is N-[3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-ynyl]-1-(2-formamidoethyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-ynyl]-1-(2-formamidoethyl)piperidine-4-carboxamide
• PubChem CID: 168958625
• Molecular Formula: C28H42N10O2S
• Molecular Weight: 582.78 g/mol
• Exact Mass: 582.32
• IUPAC Name: N-[3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-ynyl]-1-(2-formamidoethyl)piperidine-4-carboxamide
• SMILES: CCCSc1nc(NCCN)c(N)c(N(N)Cc2ccc(C#CCNC(=O)C3CCN(CCNC=O)CC3)cc2)n1
• InChI: InChI=1S/C28H42N10O2S/c1-2-18-41-28-35-25(33-13-11-29)24(30)26(36-28)38(31)19-22-7-5-21(6-8-22)4-3-12-34-27(40)23-9-15-37(16-10-23)17-14-32-20-39/h5-8,20,23H,2,9-19,29-31H2,1H3,(H,32,39)(H,34,40)(H,33,35,36)
• InChIKey: KJUZVCFABAGIDV-UHFFFAOYSA-N
• XLogP: 0.74
• TPSA: 180.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	582.78
LogP ≤ 5	0.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-ynyl]-1-(2-formamidoethyl)piperidine-4-carboxamide?

The IUPAC name of N-[3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-ynyl]-1-(2-formamidoethyl)piperidine-4-carboxamide (CID 168958625) is N-[3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-ynyl]-1-(2-formamidoethyl)piperidine-4-carboxamide.

What is the SMILES notation for N-[3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-ynyl]-1-(2-formamidoethyl)piperidine-4-carboxamide?

The canonical SMILES for N-[3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-ynyl]-1-(2-formamidoethyl)piperidine-4-carboxamide is CCCSc1nc(NCCN)c(N)c(N(N)Cc2ccc(C#CCNC(=O)C3CCN(CCNC=O)CC3)cc2)n1.

What is the InChIKey of N-[3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-ynyl]-1-(2-formamidoethyl)piperidine-4-carboxamide?

The InChIKey is KJUZVCFABAGIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N10O2S/c1-2-18-41-28-35-25(33-13-11-29)24(30)26(36-28)38(31)19-22-7-5-21(6-8-22)4-3-12-34-27(40)23-9-15-37(16-10-23)17-14-32-20-39/h5-8,20,23H,2,9-19,29-31H2,1H3,(H,32,39)(H,34,40)(H,33,35,36).

What are the key properties of N-[3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-ynyl]-1-(2-formamidoethyl)piperidine-4-carboxamide?

N-[3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-ynyl]-1-(2-formamidoethyl)piperidine-4-carboxamide has a molecular weight of 582.78 g/mol, XLogP of 0.74, 15 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-ynyl]-1-(2-formamidoethyl)piperidine-4-carboxamide is sourced from PubChem (CID 168958625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).