3-[[4-[[4-chloro-6-(methylcarbamoylamino)-1,3,5-triazin-2-yl]carbamoylamino]phenyl]methylcarbamoylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate

C32H30ClN11O6 — CID 58121377

IUPAC3-[[4-[[4-chloro-6-(methylcarbamoylamino)-1,3,5-triazin-2-yl]carbamoylamino]phenyl]methylcarbamoylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate
SMILESCNC(=O)Nc1nc(Cl)nc(NC(=O)Nc2ccc(CNC(=O)NCCCOC(=O)Nc3ccc4c(c3)Cc3cc(OC#N)ccc3-4)cc2)n1
InChIInChI=1S/C32H30ClN11O6/c1-35-29(45)43-27-40-26(33)41-28(42-27)44-31(47)38-21-5-3-18(4-6-21)16-37-30(46)36-11-2-12-49-32(48)39-22-7-9-24-19(14-22)13-20-15-23(50-17-34)8-10-25(20)24/h3-10,14-15H,2,11-13,16H2,1H3,(H,39,48)(H2,36,37,46)(H4,35,38,40,41,42,43,44,45,47)
InChIKeyPFWVJKWLDACDOM-UHFFFAOYSA-N
MW700.12 g/mol
LogP4.79
Rot. Bonds11

About 3-[[4-[[4-chloro-6-(methylcarbamoylamino)-1,3,5-triazin-2-yl]carbamoylamino]phenyl]methylcarbamoylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate

3-[[4-[[4-chloro-6-(methylcarbamoylamino)-1,3,5-triazin-2-yl]carbamoylamino]phenyl]methylcarbamoylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate (PubChem CID 58121377) has the molecular formula C32H30ClN11O6 and a molecular weight of 700.12 g/mol. Its IUPAC name is 3-[[4-[[4-chloro-6-(methylcarbamoylamino)-1,3,5-triazin-2-yl]carbamoylamino]phenyl]methylcarbamoylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate.

Molecular Properties

Compound Name3-[[4-[[4-chloro-6-(methylcarbamoylamino)-1,3,5-triazin-2-yl]carbamoylamino]phenyl]methylcarbamoylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate
PubChem CID58121377
Molecular FormulaC32H30ClN11O6
Molecular Weight700.12 g/mol
Exact Mass699.21
IUPAC Name3-[[4-[[4-chloro-6-(methylcarbamoylamino)-1,3,5-triazin-2-yl]carbamoylamino]phenyl]methylcarbamoylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate
SMILESCNC(=O)Nc1nc(Cl)nc(NC(=O)Nc2ccc(CNC(=O)NCCCOC(=O)Nc3ccc4c(c3)Cc3cc(OC#N)ccc3-4)cc2)n1
InChIInChI=1S/C32H30ClN11O6/c1-35-29(45)43-27-40-26(33)41-28(42-27)44-31(47)38-21-5-3-18(4-6-21)16-37-30(46)36-11-2-12-49-32(48)39-22-7-9-24-19(14-22)13-20-15-23(50-17-34)8-10-25(20)24/h3-10,14-15H,2,11-13,16H2,1H3,(H,39,48)(H2,36,37,46)(H4,35,38,40,41,42,43,44,45,47)
InChIKeyPFWVJKWLDACDOM-UHFFFAOYSA-N
XLogP4.79
TPSA233.41 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.12
LogP ≤ 54.79
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze 3-[[4-[[4-chloro-6-(methylcarbamoylamino)-1,3,5-triazin-2-yl]carbamoylamino]phenyl]methylcarbamoylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-chloro-6-(methylcarbamoylamino)-1,3,5-triazin-2-yl]carbamoylamino]phenyl]methylcarbamoylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate?
The IUPAC name of 3-[[4-[[4-chloro-6-(methylcarbamoylamino)-1,3,5-triazin-2-yl]carbamoylamino]phenyl]methylcarbamoylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate (CID 58121377) is 3-[[4-[[4-chloro-6-(methylcarbamoylamino)-1,3,5-triazin-2-yl]carbamoylamino]phenyl]methylcarbamoylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate.
What is the SMILES notation for 3-[[4-[[4-chloro-6-(methylcarbamoylamino)-1,3,5-triazin-2-yl]carbamoylamino]phenyl]methylcarbamoylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate?
The canonical SMILES for 3-[[4-[[4-chloro-6-(methylcarbamoylamino)-1,3,5-triazin-2-yl]carbamoylamino]phenyl]methylcarbamoylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate is CNC(=O)Nc1nc(Cl)nc(NC(=O)Nc2ccc(CNC(=O)NCCCOC(=O)Nc3ccc4c(c3)Cc3cc(OC#N)ccc3-4)cc2)n1.
What is the InChIKey of 3-[[4-[[4-chloro-6-(methylcarbamoylamino)-1,3,5-triazin-2-yl]carbamoylamino]phenyl]methylcarbamoylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate?
The InChIKey is PFWVJKWLDACDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClN11O6/c1-35-29(45)43-27-40-26(33)41-28(42-27)44-31(47)38-21-5-3-18(4-6-21)16-37-30(46)36-11-2-12-49-32(48)39-22-7-9-24-19(14-22)13-20-15-23(50-17-34)8-10-25(20)24/h3-10,14-15H,2,11-13,16H2,1H3,(H,39,48)(H2,36,37,46)(H4,35,38,40,41,42,43,44,45,47).
What are the key properties of 3-[[4-[[4-chloro-6-(methylcarbamoylamino)-1,3,5-triazin-2-yl]carbamoylamino]phenyl]methylcarbamoylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate?
3-[[4-[[4-chloro-6-(methylcarbamoylamino)-1,3,5-triazin-2-yl]carbamoylamino]phenyl]methylcarbamoylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate has a molecular weight of 700.12 g/mol, XLogP of 4.79, 11 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-chloro-6-(methylcarbamoylamino)-1,3,5-triazin-2-yl]carbamoylamino]phenyl]methylcarbamoylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate is sourced from PubChem (CID 58121377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).