N-[6-methyl-3-[[[2-[(6-methylsulfonyl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide

C20H22F3N7O4S2 — CID 91297758

IUPACN-[6-methyl-3-[[[2-[(6-methylsulfonyl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1nc(C)ccc1CNc1nc(Nc2ccc(S(C)(=O)=O)nc2)ncc1C(F)(F)F
InChIInChI=1S/C20H22F3N7O4S2/c1-4-36(33,34)30-17-13(6-5-12(2)27-17)9-25-18-15(20(21,22)23)11-26-19(29-18)28-14-7-8-16(24-10-14)35(3,31)32/h5-8,10-11H,4,9H2,1-3H3,(H,27,30)(H2,25,26,28,29)
InChIKeyGCNJGXXJLGLHGL-UHFFFAOYSA-N
MW545.57 g/mol
LogP3.11
Rot. Bonds9

About N-[6-methyl-3-[[[2-[(6-methylsulfonyl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide

N-[6-methyl-3-[[[2-[(6-methylsulfonyl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide (PubChem CID 91297758) has the molecular formula C20H22F3N7O4S2 and a molecular weight of 545.57 g/mol. Its IUPAC name is N-[6-methyl-3-[[[2-[(6-methylsulfonyl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[6-methyl-3-[[[2-[(6-methylsulfonyl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide
PubChem CID91297758
Molecular FormulaC20H22F3N7O4S2
Molecular Weight545.57 g/mol
Exact Mass545.11
IUPAC NameN-[6-methyl-3-[[[2-[(6-methylsulfonyl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1nc(C)ccc1CNc1nc(Nc2ccc(S(C)(=O)=O)nc2)ncc1C(F)(F)F
InChIInChI=1S/C20H22F3N7O4S2/c1-4-36(33,34)30-17-13(6-5-12(2)27-17)9-25-18-15(20(21,22)23)11-26-19(29-18)28-14-7-8-16(24-10-14)35(3,31)32/h5-8,10-11H,4,9H2,1-3H3,(H,27,30)(H2,25,26,28,29)
InChIKeyGCNJGXXJLGLHGL-UHFFFAOYSA-N
XLogP3.11
TPSA155.93 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.57
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

US10450297, Example 50
CID 57584772
N-methyl-N-(2-((2-(4-(methylsulfonyl)phenylamino)-5-(trifluoromethyl)pyrimidin-4-ylamino)methyl)phenyl)methanesulfonamide
CID 44563062
N-[4-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-5-pyrimidin-5-yl-1,3-thiazol-2-amine
CID 15978893
4-Methyl-6-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-[[6-(trifluoromethyl)pyridin-3-yl]amino]pyridin-3-yl]-1,3,5-triazin-2-amine
CID 49785166
2-isopropyl-7-(3-(methylsulfonyl)pyridin-2-yl)-N-(4-(trifluoromethyl)phenyl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepin-4-amine
CID 52942485
5-(6-methyl-3-pyridinyl)-N-[4-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-1,3-thiazol-2-amine
CID 57867488
N-methyl-3-[[6-[[5-(trifluoromethyl)pyridin-2-yl]amino]pyrimidin-4-yl]amino]benzenesulfonamide
CID 67348787
N-cyclopentyl-5-[5-fluoro-2-[[5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-amine
CID 126535154
N-cyclopentyl-4-methyl-5-[2-[[5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-thiazol-2-amine
CID 135296342
5-[[4-[3-(2-Methylsulfonylethylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile
CID 151445617
US10450297, Example 75
CID 57584496
US10450297, Example 80
CID 57584530

Frequently Asked Questions

What is the IUPAC name of N-[6-methyl-3-[[[2-[(6-methylsulfonyl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide?
The IUPAC name of N-[6-methyl-3-[[[2-[(6-methylsulfonyl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide (CID 91297758) is N-[6-methyl-3-[[[2-[(6-methylsulfonyl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide.
What is the SMILES notation for N-[6-methyl-3-[[[2-[(6-methylsulfonyl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide?
The canonical SMILES for N-[6-methyl-3-[[[2-[(6-methylsulfonyl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide is CCS(=O)(=O)Nc1nc(C)ccc1CNc1nc(Nc2ccc(S(C)(=O)=O)nc2)ncc1C(F)(F)F.
What is the InChIKey of N-[6-methyl-3-[[[2-[(6-methylsulfonyl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide?
The InChIKey is GCNJGXXJLGLHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N7O4S2/c1-4-36(33,34)30-17-13(6-5-12(2)27-17)9-25-18-15(20(21,22)23)11-26-19(29-18)28-14-7-8-16(24-10-14)35(3,31)32/h5-8,10-11H,4,9H2,1-3H3,(H,27,30)(H2,25,26,28,29).
What are the key properties of N-[6-methyl-3-[[[2-[(6-methylsulfonyl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide?
N-[6-methyl-3-[[[2-[(6-methylsulfonyl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide has a molecular weight of 545.57 g/mol, XLogP of 3.11, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-methyl-3-[[[2-[(6-methylsulfonyl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide is sourced from PubChem (CID 91297758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).