1-ethyl-3-[4-[[7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]amino]phenyl]sulfonylurea

C23H19F3N6O3S — CID 10128500

IUPAC1-ethyl-3-[4-[[7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]amino]phenyl]sulfonylurea
SMILESCCNC(=O)NS(=O)(=O)c1ccc(Nc2ncnc3cc(-c4ncccc4C(F)(F)F)ccc23)cc1
InChIInChI=1S/C23H19F3N6O3S/c1-2-27-22(33)32-36(34,35)16-8-6-15(7-9-16)31-21-17-10-5-14(12-19(17)29-13-30-21)20-18(23(24,25)26)4-3-11-28-20/h3-13H,2H2,1H3,(H2,27,32,33)(H,29,30,31)
InChIKeyJJSBHLJSRDHFMQ-UHFFFAOYSA-N
MW516.51 g/mol
LogP4.46
Rot. Bonds6

About 1-ethyl-3-[4-[[7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]amino]phenyl]sulfonylurea

1-ethyl-3-[4-[[7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]amino]phenyl]sulfonylurea (PubChem CID 10128500) has the molecular formula C23H19F3N6O3S and a molecular weight of 516.51 g/mol. Its IUPAC name is 1-ethyl-3-[4-[[7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]amino]phenyl]sulfonylurea.

Molecular Properties

Compound Name1-ethyl-3-[4-[[7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]amino]phenyl]sulfonylurea
PubChem CID10128500
Molecular FormulaC23H19F3N6O3S
Molecular Weight516.51 g/mol
Exact Mass516.12
IUPAC Name1-ethyl-3-[4-[[7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]amino]phenyl]sulfonylurea
SMILESCCNC(=O)NS(=O)(=O)c1ccc(Nc2ncnc3cc(-c4ncccc4C(F)(F)F)ccc23)cc1
InChIInChI=1S/C23H19F3N6O3S/c1-2-27-22(33)32-36(34,35)16-8-6-15(7-9-16)31-21-17-10-5-14(12-19(17)29-13-30-21)20-18(23(24,25)26)4-3-11-28-20/h3-13H,2H2,1H3,(H2,27,32,33)(H,29,30,31)
InChIKeyJJSBHLJSRDHFMQ-UHFFFAOYSA-N
XLogP4.46
TPSA125.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.51
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-[[7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]amino]phenyl]sulfonylurea?
The IUPAC name of 1-ethyl-3-[4-[[7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]amino]phenyl]sulfonylurea (CID 10128500) is 1-ethyl-3-[4-[[7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]amino]phenyl]sulfonylurea.
What is the SMILES notation for 1-ethyl-3-[4-[[7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]amino]phenyl]sulfonylurea?
The canonical SMILES for 1-ethyl-3-[4-[[7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]amino]phenyl]sulfonylurea is CCNC(=O)NS(=O)(=O)c1ccc(Nc2ncnc3cc(-c4ncccc4C(F)(F)F)ccc23)cc1.
What is the InChIKey of 1-ethyl-3-[4-[[7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]amino]phenyl]sulfonylurea?
The InChIKey is JJSBHLJSRDHFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N6O3S/c1-2-27-22(33)32-36(34,35)16-8-6-15(7-9-16)31-21-17-10-5-14(12-19(17)29-13-30-21)20-18(23(24,25)26)4-3-11-28-20/h3-13H,2H2,1H3,(H2,27,32,33)(H,29,30,31).
What are the key properties of 1-ethyl-3-[4-[[7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]amino]phenyl]sulfonylurea?
1-ethyl-3-[4-[[7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]amino]phenyl]sulfonylurea has a molecular weight of 516.51 g/mol, XLogP of 4.46, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-[[7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]amino]phenyl]sulfonylurea is sourced from PubChem (CID 10128500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).