CID 162586721

C21H25F3N7O4S2+ — CID 162586721

IUPAC—
SMILESCN(c1ncccc1CNc1nc(Nc2ccc([S+](=O)(O)N(C)C)cc2)ncc1C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C21H24F3N7O4S2/c1-30(2)37(34,35)16-9-7-15(8-10-16)28-20-27-13-17(21(22,23)24)18(29-20)26-12-14-6-5-11-25-19(14)31(3)36(4,32)33/h5-11,13H,12H2,1-4H3,(H2-,26,27,28,29,34,35)/p+1
InChIKeyAIKQKYBHKWZEAK-UHFFFAOYSA-O
MW560.60 g/mol
LogP3.45
Rot. Bonds9

About CID 162586721

CID 162586721 (PubChem CID 162586721) has the molecular formula C21H25F3N7O4S2+ and a molecular weight of 560.60 g/mol.

Molecular Properties

Compound NameCID 162586721
PubChem CID162586721
Molecular FormulaC21H25F3N7O4S2+
Molecular Weight560.60 g/mol
Exact Mass560.14
IUPAC Name—
SMILESCN(c1ncccc1CNc1nc(Nc2ccc([S+](=O)(O)N(C)C)cc2)ncc1C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C21H24F3N7O4S2/c1-30(2)37(34,35)16-9-7-15(8-10-16)28-20-27-13-17(21(22,23)24)18(29-20)26-12-14-6-5-11-25-19(14)31(3)36(4,32)33/h5-11,13H,12H2,1-4H3,(H2-,26,27,28,29,34,35)/p+1
InChIKeyAIKQKYBHKWZEAK-UHFFFAOYSA-O
XLogP3.45
TPSA140.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.60
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[[2-(4-dimethoxyphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
CID 58293078
3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 86627982
N-methyl-N-[3-[[[2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide
CID 59606273
N-[(1-methylcyclobutyl)methyl]-4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 153307429
N-methyl-N-[3-[[[2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide
CID 168876522
N-[3-[[[2-(2-benzoylhydrazinyl)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
CID 152770032
(2-ethylphenyl)-[[3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid
CID 67254827
N-(1-hydroxy-2-methylbutan-2-yl)-3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 174221781
[2,4-dimethyl-3-[3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-yl]oxy-hydroxy-oxophosphanium
CID 162622263
N-(1-hydroxy-3-methylbutan-2-yl)-3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 76611250
4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 164838198
3-fluoro-4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;formic acid
CID 25117346

Frequently Asked Questions

What is the IUPAC name of CID 162586721?
The IUPAC name of CID 162586721 (CID 162586721) is not available.
What is the SMILES notation for CID 162586721?
The canonical SMILES for CID 162586721 is CN(c1ncccc1CNc1nc(Nc2ccc([S+](=O)(O)N(C)C)cc2)ncc1C(F)(F)F)S(C)(=O)=O.
What is the InChIKey of CID 162586721?
The InChIKey is AIKQKYBHKWZEAK-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24F3N7O4S2/c1-30(2)37(34,35)16-9-7-15(8-10-16)28-20-27-13-17(21(22,23)24)18(29-20)26-12-14-6-5-11-25-19(14)31(3)36(4,32)33/h5-11,13H,12H2,1-4H3,(H2-,26,27,28,29,34,35)/p+1.
What are the key properties of CID 162586721?
CID 162586721 has a molecular weight of 560.60 g/mol, XLogP of 3.45, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162586721 is sourced from PubChem (CID 162586721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).