1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-3-(4-sulfamoylphenyl)thiourea

C24H37N9O2S2 — CID 25116663

IUPAC1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-3-(4-sulfamoylphenyl)thiourea
SMILESCN(CCNC(=S)Nc1ccc(S(N)(=O)=O)cc1)CCNc1cc(N2CCCC2)nc(N2CCCC2)n1
InChIInChI=1S/C24H37N9O2S2/c1-31(17-11-27-24(36)28-19-6-8-20(9-7-19)37(25,34)35)16-10-26-21-18-22(32-12-2-3-13-32)30-23(29-21)33-14-4-5-15-33/h6-9,18H,2-5,10-17H2,1H3,(H2,25,34,35)(H,26,29,30)(H2,27,28,36)
InChIKeyZUFHSOSNWPLRFC-UHFFFAOYSA-N
MW547.76 g/mol
LogP1.65
Rot. Bonds11

About 1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-3-(4-sulfamoylphenyl)thiourea

1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-3-(4-sulfamoylphenyl)thiourea (PubChem CID 25116663) has the molecular formula C24H37N9O2S2 and a molecular weight of 547.76 g/mol. Its IUPAC name is 1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-3-(4-sulfamoylphenyl)thiourea.

Molecular Properties

Compound Name1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-3-(4-sulfamoylphenyl)thiourea
PubChem CID25116663
Molecular FormulaC24H37N9O2S2
Molecular Weight547.76 g/mol
Exact Mass547.25
IUPAC Name1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-3-(4-sulfamoylphenyl)thiourea
SMILESCN(CCNC(=S)Nc1ccc(S(N)(=O)=O)cc1)CCNc1cc(N2CCCC2)nc(N2CCCC2)n1
InChIInChI=1S/C24H37N9O2S2/c1-31(17-11-27-24(36)28-19-6-8-20(9-7-19)37(25,34)35)16-10-26-21-18-22(32-12-2-3-13-32)30-23(29-21)33-14-4-5-15-33/h6-9,18H,2-5,10-17H2,1H3,(H2,25,34,35)(H,26,29,30)(H2,27,28,36)
InChIKeyZUFHSOSNWPLRFC-UHFFFAOYSA-N
XLogP1.65
TPSA131.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.76
LogP ≤ 51.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-3-(4-sulfamoylphenyl)thiourea?
The IUPAC name of 1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-3-(4-sulfamoylphenyl)thiourea (CID 25116663) is 1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-3-(4-sulfamoylphenyl)thiourea.
What is the SMILES notation for 1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-3-(4-sulfamoylphenyl)thiourea?
The canonical SMILES for 1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-3-(4-sulfamoylphenyl)thiourea is CN(CCNC(=S)Nc1ccc(S(N)(=O)=O)cc1)CCNc1cc(N2CCCC2)nc(N2CCCC2)n1.
What is the InChIKey of 1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-3-(4-sulfamoylphenyl)thiourea?
The InChIKey is ZUFHSOSNWPLRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N9O2S2/c1-31(17-11-27-24(36)28-19-6-8-20(9-7-19)37(25,34)35)16-10-26-21-18-22(32-12-2-3-13-32)30-23(29-21)33-14-4-5-15-33/h6-9,18H,2-5,10-17H2,1H3,(H2,25,34,35)(H,26,29,30)(H2,27,28,36).
What are the key properties of 1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-3-(4-sulfamoylphenyl)thiourea?
1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-3-(4-sulfamoylphenyl)thiourea has a molecular weight of 547.76 g/mol, XLogP of 1.65, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-3-(4-sulfamoylphenyl)thiourea is sourced from PubChem (CID 25116663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).