2-morpholin-4-ylethyl N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate

C32H36F3N11O6S — CID 164617526

IUPAC2-morpholin-4-ylethyl N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate
SMILESCOc1ncc(-c2cnc(N(C(=O)OCCN3CCOCC3)C3CCC(Nc4ncc(C(F)(F)F)c(-c5cncc(S(N)(=O)=O)c5)n4)CC3)cn2)cn1
InChIInChI=1S/C32H36F3N11O6S/c1-50-30-41-14-21(15-42-30)26-18-39-27(19-38-26)46(31(47)52-11-8-45-6-9-51-10-7-45)23-4-2-22(3-5-23)43-29-40-17-25(32(33,34)35)28(44-29)20-12-24(16-37-13-20)53(36,48)49/h12-19,22-23H,2-11H2,1H3,(H2,36,48,49)(H,40,43,44)
InChIKeyGKFFGEHQXDRFLQ-UHFFFAOYSA-N
MW759.77 g/mol
LogP3.16
Rot. Bonds11

About 2-morpholin-4-ylethyl N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate

2-morpholin-4-ylethyl N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate (PubChem CID 164617526) has the molecular formula C32H36F3N11O6S and a molecular weight of 759.77 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Name2-morpholin-4-ylethyl N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate
PubChem CID164617526
Molecular FormulaC32H36F3N11O6S
Molecular Weight759.77 g/mol
Exact Mass759.25
IUPAC Name2-morpholin-4-ylethyl N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate
SMILESCOc1ncc(-c2cnc(N(C(=O)OCCN3CCOCC3)C3CCC(Nc4ncc(C(F)(F)F)c(-c5cncc(S(N)(=O)=O)c5)n4)CC3)cn2)cn1
InChIInChI=1S/C32H36F3N11O6S/c1-50-30-41-14-21(15-42-30)26-18-39-27(19-38-26)46(31(47)52-11-8-45-6-9-51-10-7-45)23-4-2-22(3-5-23)43-29-40-17-25(32(33,34)35)28(44-29)20-12-24(16-37-13-20)53(36,48)49/h12-19,22-23H,2-11H2,1H3,(H2,36,48,49)(H,40,43,44)
InChIKeyGKFFGEHQXDRFLQ-UHFFFAOYSA-N
XLogP3.16
TPSA213.66 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.77
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

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Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate?
The IUPAC name of 2-morpholin-4-ylethyl N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate (CID 164617526) is 2-morpholin-4-ylethyl N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate.
What is the SMILES notation for 2-morpholin-4-ylethyl N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for 2-morpholin-4-ylethyl N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate is COc1ncc(-c2cnc(N(C(=O)OCCN3CCOCC3)C3CCC(Nc4ncc(C(F)(F)F)c(-c5cncc(S(N)(=O)=O)c5)n4)CC3)cn2)cn1.
What is the InChIKey of 2-morpholin-4-ylethyl N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate?
The InChIKey is GKFFGEHQXDRFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3N11O6S/c1-50-30-41-14-21(15-42-30)26-18-39-27(19-38-26)46(31(47)52-11-8-45-6-9-51-10-7-45)23-4-2-22(3-5-23)43-29-40-17-25(32(33,34)35)28(44-29)20-12-24(16-37-13-20)53(36,48)49/h12-19,22-23H,2-11H2,1H3,(H2,36,48,49)(H,40,43,44).
What are the key properties of 2-morpholin-4-ylethyl N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate?
2-morpholin-4-ylethyl N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate has a molecular weight of 759.77 g/mol, XLogP of 3.16, 11 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 164617526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).