2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-N-(2-hydroxyethyl)-5-(trifluoromethyl)benzenesulfonamide

C18H16F3N5O3S — CID 90312941

IUPAC2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-N-(2-hydroxyethyl)-5-(trifluoromethyl)benzenesulfonamide
SMILESNc1ncc(-c2ccc(-c3ccc(C(F)(F)F)cc3S(=O)(=O)NCCO)cn2)cn1
InChIInChI=1S/C18H16F3N5O3S/c19-18(20,21)13-2-3-14(16(7-13)30(28,29)26-5-6-27)11-1-4-15(23-8-11)12-9-24-17(22)25-10-12/h1-4,7-10,26-27H,5-6H2,(H2,22,24,25)
InChIKeyIBKLYIRSYTURCS-UHFFFAOYSA-N
MW439.42 g/mol
LogP2.08
Rot. Bonds6

About 2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-N-(2-hydroxyethyl)-5-(trifluoromethyl)benzenesulfonamide

2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-N-(2-hydroxyethyl)-5-(trifluoromethyl)benzenesulfonamide (PubChem CID 90312941) has the molecular formula C18H16F3N5O3S and a molecular weight of 439.42 g/mol. Its IUPAC name is 2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-N-(2-hydroxyethyl)-5-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-N-(2-hydroxyethyl)-5-(trifluoromethyl)benzenesulfonamide
PubChem CID90312941
Molecular FormulaC18H16F3N5O3S
Molecular Weight439.42 g/mol
Exact Mass439.09
IUPAC Name2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-N-(2-hydroxyethyl)-5-(trifluoromethyl)benzenesulfonamide
SMILESNc1ncc(-c2ccc(-c3ccc(C(F)(F)F)cc3S(=O)(=O)NCCO)cn2)cn1
InChIInChI=1S/C18H16F3N5O3S/c19-18(20,21)13-2-3-14(16(7-13)30(28,29)26-5-6-27)11-1-4-15(23-8-11)12-9-24-17(22)25-10-12/h1-4,7-10,26-27H,5-6H2,(H2,22,24,25)
InChIKeyIBKLYIRSYTURCS-UHFFFAOYSA-N
XLogP2.08
TPSA131.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-N-(2-hydroxyethyl)-5-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-N-(2-hydroxyethyl)-5-(trifluoromethyl)benzenesulfonamide (CID 90312941) is 2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-N-(2-hydroxyethyl)-5-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-N-(2-hydroxyethyl)-5-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-N-(2-hydroxyethyl)-5-(trifluoromethyl)benzenesulfonamide is Nc1ncc(-c2ccc(-c3ccc(C(F)(F)F)cc3S(=O)(=O)NCCO)cn2)cn1.
What is the InChIKey of 2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-N-(2-hydroxyethyl)-5-(trifluoromethyl)benzenesulfonamide?
The InChIKey is IBKLYIRSYTURCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O3S/c19-18(20,21)13-2-3-14(16(7-13)30(28,29)26-5-6-27)11-1-4-15(23-8-11)12-9-24-17(22)25-10-12/h1-4,7-10,26-27H,5-6H2,(H2,22,24,25).
What are the key properties of 2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-N-(2-hydroxyethyl)-5-(trifluoromethyl)benzenesulfonamide?
2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-N-(2-hydroxyethyl)-5-(trifluoromethyl)benzenesulfonamide has a molecular weight of 439.42 g/mol, XLogP of 2.08, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-N-(2-hydroxyethyl)-5-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 90312941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).