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

C22H26F3N7O3S — CID 91567571

IUPACN-[3-[[[2-[4-[(2-hydroxyethylamino)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ncccc1CNc1nc(Nc2ccc(CNCCO)cc2)ncc1C(F)(F)F
InChIInChI=1S/C22H26F3N7O3S/c1-2-36(34,35)32-19-16(4-3-9-27-19)13-28-20-18(22(23,24)25)14-29-21(31-20)30-17-7-5-15(6-8-17)12-26-10-11-33/h3-9,14,26,33H,2,10-13H2,1H3,(H,27,32)(H2,28,29,30,31)
InChIKeyMEDIMSWEKWONNO-UHFFFAOYSA-N
MW525.56 g/mol
LogP3.09
Rot. Bonds12

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

N-[3-[[[2-[4-[(2-hydroxyethylamino)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide (PubChem CID 91567571) has the molecular formula C22H26F3N7O3S and a molecular weight of 525.56 g/mol. Its IUPAC name is N-[3-[[[2-[4-[(2-hydroxyethylamino)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[3-[[[2-[4-[(2-hydroxyethylamino)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide
PubChem CID91567571
Molecular FormulaC22H26F3N7O3S
Molecular Weight525.56 g/mol
Exact Mass525.18
IUPAC NameN-[3-[[[2-[4-[(2-hydroxyethylamino)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ncccc1CNc1nc(Nc2ccc(CNCCO)cc2)ncc1C(F)(F)F
InChIInChI=1S/C22H26F3N7O3S/c1-2-36(34,35)32-19-16(4-3-9-27-19)13-28-20-18(22(23,24)25)14-29-21(31-20)30-17-7-5-15(6-8-17)12-26-10-11-33/h3-9,14,26,33H,2,10-13H2,1H3,(H,27,32)(H2,28,29,30,31)
InChIKeyMEDIMSWEKWONNO-UHFFFAOYSA-N
XLogP3.09
TPSA141.16 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.56
LogP ≤ 53.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

US10450297, Example 50
CID 57584772
N-methyl-3-[(6-{[4-(trifluoromethyl)phenyl]amino}pyrimidin-4-yl)amino]benzene-1-sulfonamide
CID 67345149
N-{5-[(2-{[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]-2-fluorophenyl}-2-methylpropane-2-sulfonamide
CID 149370917
N-{2-fluoro-5-[(2-{[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]phenyl}-2-methylpropane-2-sulfonamide
CID 149619121
US10450297, Example 53
CID 57584626
Urea deriv. 28
CID 5329834
Urea deriv. 33
CID 5329839
N-[4-[[[2-(methylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide
CID 118716417
N-[3-[[[2-(3-bromoanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-prop-2-enylmethanesulfonamide
CID 134136179
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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[2-[4-[(2-hydroxyethylamino)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide?
The IUPAC name of N-[3-[[[2-[4-[(2-hydroxyethylamino)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide (CID 91567571) is N-[3-[[[2-[4-[(2-hydroxyethylamino)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide.
What is the SMILES notation for N-[3-[[[2-[4-[(2-hydroxyethylamino)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide?
The canonical SMILES for N-[3-[[[2-[4-[(2-hydroxyethylamino)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide is CCS(=O)(=O)Nc1ncccc1CNc1nc(Nc2ccc(CNCCO)cc2)ncc1C(F)(F)F.
What is the InChIKey of N-[3-[[[2-[4-[(2-hydroxyethylamino)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide?
The InChIKey is MEDIMSWEKWONNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N7O3S/c1-2-36(34,35)32-19-16(4-3-9-27-19)13-28-20-18(22(23,24)25)14-29-21(31-20)30-17-7-5-15(6-8-17)12-26-10-11-33/h3-9,14,26,33H,2,10-13H2,1H3,(H,27,32)(H2,28,29,30,31).
What are the key properties of N-[3-[[[2-[4-[(2-hydroxyethylamino)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide?
N-[3-[[[2-[4-[(2-hydroxyethylamino)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide has a molecular weight of 525.56 g/mol, XLogP of 3.09, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[2-[4-[(2-hydroxyethylamino)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide is sourced from PubChem (CID 91567571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).