N-[3-[[[2-[4-[(1,3-dihydroxypropan-2-ylamino)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide

C23H28F3N7O4S — CID 25116906

IUPACN-[3-[[[2-[4-[(1,3-dihydroxypropan-2-ylamino)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
SMILESCN(c1ncccc1CNc1nc(Nc2ccc(CNC(CO)CO)cc2)ncc1C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C23H28F3N7O4S/c1-33(38(2,36)37)21-16(4-3-9-27-21)11-29-20-19(23(24,25)26)12-30-22(32-20)31-17-7-5-15(6-8-17)10-28-18(13-34)14-35/h3-9,12,18,28,34-35H,10-11,13-14H2,1-2H3,(H2,29,30,31,32)
InChIKeyUARGBWWMGWMZIM-UHFFFAOYSA-N
MW555.58 g/mol
LogP2.08
Rot. Bonds12

About N-[3-[[[2-[4-[(1,3-dihydroxypropan-2-ylamino)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide

N-[3-[[[2-[4-[(1,3-dihydroxypropan-2-ylamino)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide (PubChem CID 25116906) has the molecular formula C23H28F3N7O4S and a molecular weight of 555.58 g/mol. Its IUPAC name is N-[3-[[[2-[4-[(1,3-dihydroxypropan-2-ylamino)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-[[[2-[4-[(1,3-dihydroxypropan-2-ylamino)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
PubChem CID25116906
Molecular FormulaC23H28F3N7O4S
Molecular Weight555.58 g/mol
Exact Mass555.19
IUPAC NameN-[3-[[[2-[4-[(1,3-dihydroxypropan-2-ylamino)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
SMILESCN(c1ncccc1CNc1nc(Nc2ccc(CNC(CO)CO)cc2)ncc1C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C23H28F3N7O4S/c1-33(38(2,36)37)21-16(4-3-9-27-21)11-29-20-19(23(24,25)26)12-30-22(32-20)31-17-7-5-15(6-8-17)10-28-18(13-34)14-35/h3-9,12,18,28,34-35H,10-11,13-14H2,1-2H3,(H2,29,30,31,32)
InChIKeyUARGBWWMGWMZIM-UHFFFAOYSA-N
XLogP2.08
TPSA152.60 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.58
LogP ≤ 52.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze N-[3-[[[2-[4-[(1,3-dihydroxypropan-2-ylamino)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide with MolForge

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Related Compounds

US10450297, Example 50
CID 57584772
N-[4-[[[2-(methylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide
CID 118716417
16-Methylsulfonyl-6-(trifluoromethyl)-2,4,8,14,16,25-hexazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),10(15),11,13,20(24),21-nonaene
CID 134147409
4-[(18E)-16-methylsulfonyl-6-(trifluoromethyl)-2,4,8,14,16,25-hexazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(24),3,5,7(25),10(15),11,13,18,20,22-decaen-21-yl]morpholine
CID 134156043
2,2,2-Trifluoro-1-[4-(4-fluoroanilino)pyrimidin-5-yl]-1-(1-methylsulfonylpiperidin-4-yl)ethanol
CID 137647900
N-(4-(2-(3-((4-hydroxypiperidin-1-yl)methyl)phenylamino)pyrimidin-4-yl)phenyl)methanesulfonamide
CID 46882539
N-(4-(2-(4-morpholinophenylamino)pyrimidin-4-yl)phenyl)methanesulfonamide
CID 46882591
N-(4-(2-(4-(4-hydroxypiperidin-1-yl)phenylamino)pyrimidin-4-yl)phenyl)methanesulfonamide
CID 46882592
US10450297, Example 354
CID 25022406
US10450297, Example 104
CID 25116676
US10450297, Example 319
CID 25116678
US10450297, Example 283
CID 57584461

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[2-[4-[(1,3-dihydroxypropan-2-ylamino)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[3-[[[2-[4-[(1,3-dihydroxypropan-2-ylamino)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide (CID 25116906) is N-[3-[[[2-[4-[(1,3-dihydroxypropan-2-ylamino)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[3-[[[2-[4-[(1,3-dihydroxypropan-2-ylamino)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[3-[[[2-[4-[(1,3-dihydroxypropan-2-ylamino)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide is CN(c1ncccc1CNc1nc(Nc2ccc(CNC(CO)CO)cc2)ncc1C(F)(F)F)S(C)(=O)=O.
What is the InChIKey of N-[3-[[[2-[4-[(1,3-dihydroxypropan-2-ylamino)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?
The InChIKey is UARGBWWMGWMZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N7O4S/c1-33(38(2,36)37)21-16(4-3-9-27-21)11-29-20-19(23(24,25)26)12-30-22(32-20)31-17-7-5-15(6-8-17)10-28-18(13-34)14-35/h3-9,12,18,28,34-35H,10-11,13-14H2,1-2H3,(H2,29,30,31,32).
What are the key properties of N-[3-[[[2-[4-[(1,3-dihydroxypropan-2-ylamino)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?
N-[3-[[[2-[4-[(1,3-dihydroxypropan-2-ylamino)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide has a molecular weight of 555.58 g/mol, XLogP of 2.08, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[2-[4-[(1,3-dihydroxypropan-2-ylamino)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 25116906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).