2-[[4-[[[ethyl(propyl)sulfamoyl]amino]methyl]cyclohexyl]methylamino]-4-(propan-2-ylamino)-6-pyrrolidin-1-yl-1,3,5-triazine

C23H44N8O2S — CID 71129568

IUPAC2-[[4-[[[ethyl(propyl)sulfamoyl]amino]methyl]cyclohexyl]methylamino]-4-(propan-2-ylamino)-6-pyrrolidin-1-yl-1,3,5-triazine
SMILESCCCN(CC)S(=O)(=O)NCC1CCC(CNc2nc(NC(C)C)nc(N3CCCC3)n2)CC1
InChIInChI=1S/C23H44N8O2S/c1-5-13-31(6-2)34(32,33)25-17-20-11-9-19(10-12-20)16-24-21-27-22(26-18(3)4)29-23(28-21)30-14-7-8-15-30/h18-20,25H,5-17H2,1-4H3,(H2,24,26,27,28,29)
InChIKeyDPDXRYBZNCTTLT-UHFFFAOYSA-N
MW496.73 g/mol
LogP3.08
Rot. Bonds13

About 2-[[4-[[[ethyl(propyl)sulfamoyl]amino]methyl]cyclohexyl]methylamino]-4-(propan-2-ylamino)-6-pyrrolidin-1-yl-1,3,5-triazine

2-[[4-[[[ethyl(propyl)sulfamoyl]amino]methyl]cyclohexyl]methylamino]-4-(propan-2-ylamino)-6-pyrrolidin-1-yl-1,3,5-triazine (PubChem CID 71129568) has the molecular formula C23H44N8O2S and a molecular weight of 496.73 g/mol. Its IUPAC name is 2-[[4-[[[ethyl(propyl)sulfamoyl]amino]methyl]cyclohexyl]methylamino]-4-(propan-2-ylamino)-6-pyrrolidin-1-yl-1,3,5-triazine.

Molecular Properties

Compound Name2-[[4-[[[ethyl(propyl)sulfamoyl]amino]methyl]cyclohexyl]methylamino]-4-(propan-2-ylamino)-6-pyrrolidin-1-yl-1,3,5-triazine
PubChem CID71129568
Molecular FormulaC23H44N8O2S
Molecular Weight496.73 g/mol
Exact Mass496.33
IUPAC Name2-[[4-[[[ethyl(propyl)sulfamoyl]amino]methyl]cyclohexyl]methylamino]-4-(propan-2-ylamino)-6-pyrrolidin-1-yl-1,3,5-triazine
SMILESCCCN(CC)S(=O)(=O)NCC1CCC(CNc2nc(NC(C)C)nc(N3CCCC3)n2)CC1
InChIInChI=1S/C23H44N8O2S/c1-5-13-31(6-2)34(32,33)25-17-20-11-9-19(10-12-20)16-24-21-27-22(26-18(3)4)29-23(28-21)30-14-7-8-15-30/h18-20,25H,5-17H2,1-4H3,(H2,24,26,27,28,29)
InChIKeyDPDXRYBZNCTTLT-UHFFFAOYSA-N
XLogP3.08
TPSA115.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.73
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[[ethyl(propyl)sulfamoyl]amino]methyl]cyclohexyl]methylamino]-4-(propan-2-ylamino)-6-pyrrolidin-1-yl-1,3,5-triazine?
The IUPAC name of 2-[[4-[[[ethyl(propyl)sulfamoyl]amino]methyl]cyclohexyl]methylamino]-4-(propan-2-ylamino)-6-pyrrolidin-1-yl-1,3,5-triazine (CID 71129568) is 2-[[4-[[[ethyl(propyl)sulfamoyl]amino]methyl]cyclohexyl]methylamino]-4-(propan-2-ylamino)-6-pyrrolidin-1-yl-1,3,5-triazine.
What is the SMILES notation for 2-[[4-[[[ethyl(propyl)sulfamoyl]amino]methyl]cyclohexyl]methylamino]-4-(propan-2-ylamino)-6-pyrrolidin-1-yl-1,3,5-triazine?
The canonical SMILES for 2-[[4-[[[ethyl(propyl)sulfamoyl]amino]methyl]cyclohexyl]methylamino]-4-(propan-2-ylamino)-6-pyrrolidin-1-yl-1,3,5-triazine is CCCN(CC)S(=O)(=O)NCC1CCC(CNc2nc(NC(C)C)nc(N3CCCC3)n2)CC1.
What is the InChIKey of 2-[[4-[[[ethyl(propyl)sulfamoyl]amino]methyl]cyclohexyl]methylamino]-4-(propan-2-ylamino)-6-pyrrolidin-1-yl-1,3,5-triazine?
The InChIKey is DPDXRYBZNCTTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44N8O2S/c1-5-13-31(6-2)34(32,33)25-17-20-11-9-19(10-12-20)16-24-21-27-22(26-18(3)4)29-23(28-21)30-14-7-8-15-30/h18-20,25H,5-17H2,1-4H3,(H2,24,26,27,28,29).
What are the key properties of 2-[[4-[[[ethyl(propyl)sulfamoyl]amino]methyl]cyclohexyl]methylamino]-4-(propan-2-ylamino)-6-pyrrolidin-1-yl-1,3,5-triazine?
2-[[4-[[[ethyl(propyl)sulfamoyl]amino]methyl]cyclohexyl]methylamino]-4-(propan-2-ylamino)-6-pyrrolidin-1-yl-1,3,5-triazine has a molecular weight of 496.73 g/mol, XLogP of 3.08, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[[ethyl(propyl)sulfamoyl]amino]methyl]cyclohexyl]methylamino]-4-(propan-2-ylamino)-6-pyrrolidin-1-yl-1,3,5-triazine is sourced from PubChem (CID 71129568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).