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

C23H28F3N7O4S — CID 91240981

IUPACN-[3-[[[2-[4-[(1,3-dihydroxypropan-2-ylamino)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ncccc1CNc1nc(Nc2ccc(CNC(CO)CO)cc2)ncc1C(F)(F)F
InChIInChI=1S/C23H28F3N7O4S/c1-2-38(36,37)33-20-16(4-3-9-27-20)11-29-21-19(23(24,25)26)12-30-22(32-21)31-17-7-5-15(6-8-17)10-28-18(13-34)14-35/h3-9,12,18,28,34-35H,2,10-11,13-14H2,1H3,(H,27,33)(H2,29,30,31,32)
InChIKeyXQXFAALBIWPKNA-UHFFFAOYSA-N
MW555.58 g/mol
LogP2.45
Rot. Bonds13

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

N-[3-[[[2-[4-[(1,3-dihydroxypropan-2-ylamino)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide (PubChem CID 91240981) 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]ethanesulfonamide.

Molecular Properties

Compound NameN-[3-[[[2-[4-[(1,3-dihydroxypropan-2-ylamino)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide
PubChem CID91240981
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]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ncccc1CNc1nc(Nc2ccc(CNC(CO)CO)cc2)ncc1C(F)(F)F
InChIInChI=1S/C23H28F3N7O4S/c1-2-38(36,37)33-20-16(4-3-9-27-20)11-29-21-19(23(24,25)26)12-30-22(32-21)31-17-7-5-15(6-8-17)10-28-18(13-34)14-35/h3-9,12,18,28,34-35H,2,10-11,13-14H2,1H3,(H,27,33)(H2,29,30,31,32)
InChIKeyXQXFAALBIWPKNA-UHFFFAOYSA-N
XLogP2.45
TPSA161.39 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.58
LogP ≤ 52.45
H-Bond Donors ≤ 56
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]ethanesulfonamide 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
N-(4-(2-(3-((4-hydroxypiperidin-1-yl)methyl)phenylamino)pyrimidin-4-yl)phenyl)methanesulfonamide
CID 46882539
N-(4-(2-(4-(4-hydroxypiperidin-1-yl)phenylamino)pyrimidin-4-yl)phenyl)methanesulfonamide
CID 46882592
2-(4-(4-(trifluoromethyl)phenylamino)-8,9-dihydro-5H-pyrimido[5,4-d]azepin-7(6H)-yl)pyridine-3-sulfonamide
CID 52942454
N-methyl-3-[[6-[[5-(trifluoromethyl)pyridin-2-yl]amino]pyrimidin-4-yl]amino]benzenesulfonamide
CID 67348787
N-[(1R)-2-[(5-chloro-6-methyl-2-pyridin-2-ylpyrimidin-4-yl)amino]-1-phenylethyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonamide
CID 68347140
US10450297, Example 354
CID 25022406
US10450297, Example 104
CID 25116676
US10450297, Example 319
CID 25116678

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]ethanesulfonamide?
The IUPAC name of N-[3-[[[2-[4-[(1,3-dihydroxypropan-2-ylamino)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide (CID 91240981) is N-[3-[[[2-[4-[(1,3-dihydroxypropan-2-ylamino)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide.
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]ethanesulfonamide?
The canonical SMILES for N-[3-[[[2-[4-[(1,3-dihydroxypropan-2-ylamino)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide is CCS(=O)(=O)Nc1ncccc1CNc1nc(Nc2ccc(CNC(CO)CO)cc2)ncc1C(F)(F)F.
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]ethanesulfonamide?
The InChIKey is XQXFAALBIWPKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N7O4S/c1-2-38(36,37)33-20-16(4-3-9-27-20)11-29-21-19(23(24,25)26)12-30-22(32-21)31-17-7-5-15(6-8-17)10-28-18(13-34)14-35/h3-9,12,18,28,34-35H,2,10-11,13-14H2,1H3,(H,27,33)(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]ethanesulfonamide?
N-[3-[[[2-[4-[(1,3-dihydroxypropan-2-ylamino)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide has a molecular weight of 555.58 g/mol, XLogP of 2.45, 13 rotatable bonds, 6 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]ethanesulfonamide is sourced from PubChem (CID 91240981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).