N-[3-[[[2-[(2-methoxy-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide

C19H20F3N7O3S — CID 90819017

IUPACN-[3-[[[2-[(2-methoxy-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ncccc1CNc1nc(Nc2ccnc(OC)c2)ncc1C(F)(F)F
InChIInChI=1S/C19H20F3N7O3S/c1-3-33(30,31)29-16-12(5-4-7-24-16)10-25-17-14(19(20,21)22)11-26-18(28-17)27-13-6-8-23-15(9-13)32-2/h4-9,11H,3,10H2,1-2H3,(H,24,29)(H2,23,25,26,27,28)
InChIKeyJDLGKUWPKPRONB-UHFFFAOYSA-N
MW483.48 g/mol
LogP3.41
Rot. Bonds9

About N-[3-[[[2-[(2-methoxy-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide

N-[3-[[[2-[(2-methoxy-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide (PubChem CID 90819017) has the molecular formula C19H20F3N7O3S and a molecular weight of 483.48 g/mol. Its IUPAC name is N-[3-[[[2-[(2-methoxy-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[3-[[[2-[(2-methoxy-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide
PubChem CID90819017
Molecular FormulaC19H20F3N7O3S
Molecular Weight483.48 g/mol
Exact Mass483.13
IUPAC NameN-[3-[[[2-[(2-methoxy-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ncccc1CNc1nc(Nc2ccnc(OC)c2)ncc1C(F)(F)F
InChIInChI=1S/C19H20F3N7O3S/c1-3-33(30,31)29-16-12(5-4-7-24-16)10-25-17-14(19(20,21)22)11-26-18(28-17)27-13-6-8-23-15(9-13)32-2/h4-9,11H,3,10H2,1-2H3,(H,24,29)(H2,23,25,26,27,28)
InChIKeyJDLGKUWPKPRONB-UHFFFAOYSA-N
XLogP3.41
TPSA131.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.48
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-[3-[[[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide
CID 123417886
4-[[4-[[2-(ethylsulfonylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid
CID 123946120
N-[3-[[[2-[3-(methanesulfonamidomethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide
CID 91513028
N-[3-[[[2-(4-acetylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide
CID 91409822
2-[[4-[[2-(ethylsulfonylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 123719069
N-[3-[[[2-[4-(piperidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide
CID 90697814
N-[3-[[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]ethanesulfonamide
CID 91090473
4-[[4-[[2-(ethylsulfonylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 67100254
N-[5-[[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-methyl-4-pyridinyl]ethanesulfonamide
CID 91418047
N-[2-[[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-6-methylphenyl]ethanesulfonamide
CID 90868413
ethane;N-[3-[[[2-[(1-methyl-2-oxo-3H-indol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide
CID 178020120
5-[[4-[[2-(methylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
CID 159617040

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[2-[(2-methoxy-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide?
The IUPAC name of N-[3-[[[2-[(2-methoxy-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide (CID 90819017) is N-[3-[[[2-[(2-methoxy-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide.
What is the SMILES notation for N-[3-[[[2-[(2-methoxy-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide?
The canonical SMILES for N-[3-[[[2-[(2-methoxy-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide is CCS(=O)(=O)Nc1ncccc1CNc1nc(Nc2ccnc(OC)c2)ncc1C(F)(F)F.
What is the InChIKey of N-[3-[[[2-[(2-methoxy-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide?
The InChIKey is JDLGKUWPKPRONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N7O3S/c1-3-33(30,31)29-16-12(5-4-7-24-16)10-25-17-14(19(20,21)22)11-26-18(28-17)27-13-6-8-23-15(9-13)32-2/h4-9,11H,3,10H2,1-2H3,(H,24,29)(H2,23,25,26,27,28).
What are the key properties of N-[3-[[[2-[(2-methoxy-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide?
N-[3-[[[2-[(2-methoxy-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide has a molecular weight of 483.48 g/mol, XLogP of 3.41, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[2-[(2-methoxy-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide is sourced from PubChem (CID 90819017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).