tert-butyl N-[3-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propylsulfamoyl]carbamate

C24H34F3N7O6S — CID 177203936

IUPACtert-butyl N-[3-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propylsulfamoyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(Nc2ncc(C(F)(F)F)c(NCCCNS(=O)(=O)NC(=O)OC(C)(C)C)n2)c1
InChIInChI=1S/C24H34F3N7O6S/c1-22(2,3)39-20(35)32-16-10-7-9-15(13-16)31-19-29-14-17(24(25,26)27)18(33-19)28-11-8-12-30-41(37,38)34-21(36)40-23(4,5)6/h7,9-10,13-14,30H,8,11-12H2,1-6H3,(H,32,35)(H,34,36)(H2,28,29,31,33)
InChIKeyQNHXUZDRDPRMFP-UHFFFAOYSA-N
MW605.64 g/mol
LogP4.75
Rot. Bonds10

About tert-butyl N-[3-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propylsulfamoyl]carbamate

tert-butyl N-[3-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propylsulfamoyl]carbamate (PubChem CID 177203936) has the molecular formula C24H34F3N7O6S and a molecular weight of 605.64 g/mol. Its IUPAC name is tert-butyl N-[3-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propylsulfamoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propylsulfamoyl]carbamate
PubChem CID177203936
Molecular FormulaC24H34F3N7O6S
Molecular Weight605.64 g/mol
Exact Mass605.22
IUPAC Nametert-butyl N-[3-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propylsulfamoyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(Nc2ncc(C(F)(F)F)c(NCCCNS(=O)(=O)NC(=O)OC(C)(C)C)n2)c1
InChIInChI=1S/C24H34F3N7O6S/c1-22(2,3)39-20(35)32-16-10-7-9-15(13-16)31-19-29-14-17(24(25,26)27)18(33-19)28-11-8-12-30-41(37,38)34-21(36)40-23(4,5)6/h7,9-10,13-14,30H,8,11-12H2,1-6H3,(H,32,35)(H,34,36)(H2,28,29,31,33)
InChIKeyQNHXUZDRDPRMFP-UHFFFAOYSA-N
XLogP4.75
TPSA172.67 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.64
LogP ≤ 54.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[[4-(3-aminopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]carbamate
CID 177203955
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CID 21080526
N-[2-[[2-(3-acetamidoanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
CID 21081200
tert-butyl N-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]carbamate
CID 155926735
tert-butyl N-[3-[(5-aminopyrimidin-2-yl)amino]phenyl]carbamate
CID 90378489
tert-butyl N-[3-[(5-chloro-2-hydrazinylpyrimidin-4-yl)amino]phenyl]carbamate
CID 141416560
1-[3-[[4-(cyclopropylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]ethanone
CID 67218149
tert-butyl N-[3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]carbamate
CID 87629672
2-fluoro-N-[3-[[2-[(1-methylindazol-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]benzenesulfonamide
CID 21081060
4-[[4-(3-aminopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 21081128
tert-butyl N-[3-[[5-fluoro-4-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]carbamate
CID 176883769
tert-butyl N-[[3-[[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cyclohexyl]methyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propylsulfamoyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propylsulfamoyl]carbamate (CID 177203936) is tert-butyl N-[3-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propylsulfamoyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propylsulfamoyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propylsulfamoyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(Nc2ncc(C(F)(F)F)c(NCCCNS(=O)(=O)NC(=O)OC(C)(C)C)n2)c1.
What is the InChIKey of tert-butyl N-[3-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propylsulfamoyl]carbamate?
The InChIKey is QNHXUZDRDPRMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34F3N7O6S/c1-22(2,3)39-20(35)32-16-10-7-9-15(13-16)31-19-29-14-17(24(25,26)27)18(33-19)28-11-8-12-30-41(37,38)34-21(36)40-23(4,5)6/h7,9-10,13-14,30H,8,11-12H2,1-6H3,(H,32,35)(H,34,36)(H2,28,29,31,33).
What are the key properties of tert-butyl N-[3-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propylsulfamoyl]carbamate?
tert-butyl N-[3-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propylsulfamoyl]carbamate has a molecular weight of 605.64 g/mol, XLogP of 4.75, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propylsulfamoyl]carbamate is sourced from PubChem (CID 177203936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).