5-[6-[1-(3-fluorophenyl)sulfonylcyclopropyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine

C23H21F4N5O3S — CID 121428444

IUPAC5-[6-[1-(3-fluorophenyl)sulfonylcyclopropyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine
SMILESNc1cc(C(F)(F)F)c(-c2cc(C3(S(=O)(=O)c4cccc(F)c4)CC3)nc(N3CCOCC3)n2)cn1
InChIInChI=1S/C23H21F4N5O3S/c24-14-2-1-3-15(10-14)36(33,34)22(4-5-22)19-12-18(30-21(31-19)32-6-8-35-9-7-32)16-13-29-20(28)11-17(16)23(25,26)27/h1-3,10-13H,4-9H2,(H2,28,29)
InChIKeyLESWEGHJBSSCQS-UHFFFAOYSA-N
MW523.51 g/mol
LogP3.58
Rot. Bonds5

About 5-[6-[1-(3-fluorophenyl)sulfonylcyclopropyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine

5-[6-[1-(3-fluorophenyl)sulfonylcyclopropyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine (PubChem CID 121428444) has the molecular formula C23H21F4N5O3S and a molecular weight of 523.51 g/mol. Its IUPAC name is 5-[6-[1-(3-fluorophenyl)sulfonylcyclopropyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name5-[6-[1-(3-fluorophenyl)sulfonylcyclopropyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine
PubChem CID121428444
Molecular FormulaC23H21F4N5O3S
Molecular Weight523.51 g/mol
Exact Mass523.13
IUPAC Name5-[6-[1-(3-fluorophenyl)sulfonylcyclopropyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine
SMILESNc1cc(C(F)(F)F)c(-c2cc(C3(S(=O)(=O)c4cccc(F)c4)CC3)nc(N3CCOCC3)n2)cn1
InChIInChI=1S/C23H21F4N5O3S/c24-14-2-1-3-15(10-14)36(33,34)22(4-5-22)19-12-18(30-21(31-19)32-6-8-35-9-7-32)16-13-29-20(28)11-17(16)23(25,26)27/h1-3,10-13H,4-9H2,(H2,28,29)
InChIKeyLESWEGHJBSSCQS-UHFFFAOYSA-N
XLogP3.58
TPSA111.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.51
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[1-(3-fluorophenyl)sulfonylcyclopropyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 5-[6-[1-(3-fluorophenyl)sulfonylcyclopropyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine (CID 121428444) is 5-[6-[1-(3-fluorophenyl)sulfonylcyclopropyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 5-[6-[1-(3-fluorophenyl)sulfonylcyclopropyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 5-[6-[1-(3-fluorophenyl)sulfonylcyclopropyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine is Nc1cc(C(F)(F)F)c(-c2cc(C3(S(=O)(=O)c4cccc(F)c4)CC3)nc(N3CCOCC3)n2)cn1.
What is the InChIKey of 5-[6-[1-(3-fluorophenyl)sulfonylcyclopropyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine?
The InChIKey is LESWEGHJBSSCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4N5O3S/c24-14-2-1-3-15(10-14)36(33,34)22(4-5-22)19-12-18(30-21(31-19)32-6-8-35-9-7-32)16-13-29-20(28)11-17(16)23(25,26)27/h1-3,10-13H,4-9H2,(H2,28,29).
What are the key properties of 5-[6-[1-(3-fluorophenyl)sulfonylcyclopropyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine?
5-[6-[1-(3-fluorophenyl)sulfonylcyclopropyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine has a molecular weight of 523.51 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[1-(3-fluorophenyl)sulfonylcyclopropyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 121428444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).