2-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-N-tert-butylbenzenesulfonamide

C24H27F3N6O3S — CID 59507814

IUPAC2-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-N-tert-butylbenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccccc1-c1cc(-c2cnc(N)cc2C(F)(F)F)nc(N2CCOCC2)n1
InChIInChI=1S/C24H27F3N6O3S/c1-23(2,3)32-37(34,35)20-7-5-4-6-15(20)18-13-19(31-22(30-18)33-8-10-36-11-9-33)16-14-29-21(28)12-17(16)24(25,26)27/h4-7,12-14,32H,8-11H2,1-3H3,(H2,28,29)
InChIKeyIYMDHDTVHIHCKI-UHFFFAOYSA-N
MW536.58 g/mol
LogP3.72
Rot. Bonds5

About 2-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-N-tert-butylbenzenesulfonamide

2-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-N-tert-butylbenzenesulfonamide (PubChem CID 59507814) has the molecular formula C24H27F3N6O3S and a molecular weight of 536.58 g/mol. Its IUPAC name is 2-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-N-tert-butylbenzenesulfonamide.

Molecular Properties

Compound Name2-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-N-tert-butylbenzenesulfonamide
PubChem CID59507814
Molecular FormulaC24H27F3N6O3S
Molecular Weight536.58 g/mol
Exact Mass536.18
IUPAC Name2-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-N-tert-butylbenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccccc1-c1cc(-c2cnc(N)cc2C(F)(F)F)nc(N2CCOCC2)n1
InChIInChI=1S/C24H27F3N6O3S/c1-23(2,3)32-37(34,35)20-7-5-4-6-15(20)18-13-19(31-22(30-18)33-8-10-36-11-9-33)16-14-29-21(28)12-17(16)24(25,26)27/h4-7,12-14,32H,8-11H2,1-3H3,(H2,28,29)
InChIKeyIYMDHDTVHIHCKI-UHFFFAOYSA-N
XLogP3.72
TPSA123.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.58
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-N-tert-butylbenzenesulfonamide?
The IUPAC name of 2-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-N-tert-butylbenzenesulfonamide (CID 59507814) is 2-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-N-tert-butylbenzenesulfonamide.
What is the SMILES notation for 2-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-N-tert-butylbenzenesulfonamide?
The canonical SMILES for 2-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-N-tert-butylbenzenesulfonamide is CC(C)(C)NS(=O)(=O)c1ccccc1-c1cc(-c2cnc(N)cc2C(F)(F)F)nc(N2CCOCC2)n1.
What is the InChIKey of 2-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-N-tert-butylbenzenesulfonamide?
The InChIKey is IYMDHDTVHIHCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N6O3S/c1-23(2,3)32-37(34,35)20-7-5-4-6-15(20)18-13-19(31-22(30-18)33-8-10-36-11-9-33)16-14-29-21(28)12-17(16)24(25,26)27/h4-7,12-14,32H,8-11H2,1-3H3,(H2,28,29).
What are the key properties of 2-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-N-tert-butylbenzenesulfonamide?
2-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-N-tert-butylbenzenesulfonamide has a molecular weight of 536.58 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-N-tert-butylbenzenesulfonamide is sourced from PubChem (CID 59507814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).