N-[3-[[6-(cyclopropylamino)pyrimidin-4-yl]-(1H-imidazol-2-yl)amino]-4-methylphenyl]-3-(trifluoromethyl)benzenesulfonamide

C24H22F3N7O2S — CID 90942842

IUPACN-[3-[[6-(cyclopropylamino)pyrimidin-4-yl]-(1H-imidazol-2-yl)amino]-4-methylphenyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1N(c1cc(NC2CC2)ncn1)c1ncc[nH]1
InChIInChI=1S/C24H22F3N7O2S/c1-15-5-6-18(33-37(35,36)19-4-2-3-16(11-19)24(25,26)27)12-20(15)34(23-28-9-10-29-23)22-13-21(30-14-31-22)32-17-7-8-17/h2-6,9-14,17,33H,7-8H2,1H3,(H,28,29)(H,30,31,32)
InChIKeyRRZFUIKPMNXEHS-UHFFFAOYSA-N
MW529.55 g/mol
LogP5.37
Rot. Bonds8

About N-[3-[[6-(cyclopropylamino)pyrimidin-4-yl]-(1H-imidazol-2-yl)amino]-4-methylphenyl]-3-(trifluoromethyl)benzenesulfonamide

N-[3-[[6-(cyclopropylamino)pyrimidin-4-yl]-(1H-imidazol-2-yl)amino]-4-methylphenyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 90942842) has the molecular formula C24H22F3N7O2S and a molecular weight of 529.55 g/mol. Its IUPAC name is N-[3-[[6-(cyclopropylamino)pyrimidin-4-yl]-(1H-imidazol-2-yl)amino]-4-methylphenyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[[6-(cyclopropylamino)pyrimidin-4-yl]-(1H-imidazol-2-yl)amino]-4-methylphenyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID90942842
Molecular FormulaC24H22F3N7O2S
Molecular Weight529.55 g/mol
Exact Mass529.15
IUPAC NameN-[3-[[6-(cyclopropylamino)pyrimidin-4-yl]-(1H-imidazol-2-yl)amino]-4-methylphenyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1N(c1cc(NC2CC2)ncn1)c1ncc[nH]1
InChIInChI=1S/C24H22F3N7O2S/c1-15-5-6-18(33-37(35,36)19-4-2-3-16(11-19)24(25,26)27)12-20(15)34(23-28-9-10-29-23)22-13-21(30-14-31-22)32-17-7-8-17/h2-6,9-14,17,33H,7-8H2,1H3,(H,28,29)(H,30,31,32)
InChIKeyRRZFUIKPMNXEHS-UHFFFAOYSA-N
XLogP5.37
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.55
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[[6-(cyclopropylamino)pyrimidin-4-yl]-(1H-imidazol-2-yl)amino]-4-methylphenyl]-3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)benzamide
CID 91221049
N-(3,4-dichlorophenyl)-3-(trifluoromethyl)benzenesulfonamide
CID 3827333
N-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]acetamide
CID 2465067
4-N-cyclopropyl-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 67695034
1-N-methyl-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-disulfonamide
CID 49186446
3-(cyclopropylsulfonylamino)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 166186395
N-[4-(7-aminopyrazolo[1,5-a]pyrimidin-6-yl)-3-methylphenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 24765699
N-(6-chloro-3-pyridinyl)-3-(trifluoromethyl)benzenesulfonamide
CID 3851411
N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 25420136
N-(2-oxo-3H-1,3-benzoxazol-6-yl)-3-(trifluoromethyl)benzenesulfonamide
CID 155962881
N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 121072899
N-(5-methyl-1,2-oxazol-3-yl)-3-(trifluoromethyl)benzenesulfonamide
CID 8519021

Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-(cyclopropylamino)pyrimidin-4-yl]-(1H-imidazol-2-yl)amino]-4-methylphenyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[3-[[6-(cyclopropylamino)pyrimidin-4-yl]-(1H-imidazol-2-yl)amino]-4-methylphenyl]-3-(trifluoromethyl)benzenesulfonamide (CID 90942842) is N-[3-[[6-(cyclopropylamino)pyrimidin-4-yl]-(1H-imidazol-2-yl)amino]-4-methylphenyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[3-[[6-(cyclopropylamino)pyrimidin-4-yl]-(1H-imidazol-2-yl)amino]-4-methylphenyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[3-[[6-(cyclopropylamino)pyrimidin-4-yl]-(1H-imidazol-2-yl)amino]-4-methylphenyl]-3-(trifluoromethyl)benzenesulfonamide is Cc1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1N(c1cc(NC2CC2)ncn1)c1ncc[nH]1.
What is the InChIKey of N-[3-[[6-(cyclopropylamino)pyrimidin-4-yl]-(1H-imidazol-2-yl)amino]-4-methylphenyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is RRZFUIKPMNXEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N7O2S/c1-15-5-6-18(33-37(35,36)19-4-2-3-16(11-19)24(25,26)27)12-20(15)34(23-28-9-10-29-23)22-13-21(30-14-31-22)32-17-7-8-17/h2-6,9-14,17,33H,7-8H2,1H3,(H,28,29)(H,30,31,32).
What are the key properties of N-[3-[[6-(cyclopropylamino)pyrimidin-4-yl]-(1H-imidazol-2-yl)amino]-4-methylphenyl]-3-(trifluoromethyl)benzenesulfonamide?
N-[3-[[6-(cyclopropylamino)pyrimidin-4-yl]-(1H-imidazol-2-yl)amino]-4-methylphenyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 529.55 g/mol, XLogP of 5.37, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-(cyclopropylamino)pyrimidin-4-yl]-(1H-imidazol-2-yl)amino]-4-methylphenyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 90942842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).