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

C22H21ClFN5O3S — CID 121428434

IUPAC4-chloro-5-[6-[1-(2-fluorophenyl)sulfonylcyclopropyl]-2-morpholin-4-ylpyrimidin-4-yl]pyridin-2-amine
SMILESNc1cc(Cl)c(-c2cc(C3(S(=O)(=O)c4ccccc4F)CC3)nc(N3CCOCC3)n2)cn1
InChIInChI=1S/C22H21ClFN5O3S/c23-15-11-20(25)26-13-14(15)17-12-19(28-21(27-17)29-7-9-32-10-8-29)22(5-6-22)33(30,31)18-4-2-1-3-16(18)24/h1-4,11-13H,5-10H2,(H2,25,26)
InChIKeyWLJKSODALRJBKE-UHFFFAOYSA-N
MW489.96 g/mol
LogP3.21
Rot. Bonds5

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

4-chloro-5-[6-[1-(2-fluorophenyl)sulfonylcyclopropyl]-2-morpholin-4-ylpyrimidin-4-yl]pyridin-2-amine (PubChem CID 121428434) has the molecular formula C22H21ClFN5O3S and a molecular weight of 489.96 g/mol. Its IUPAC name is 4-chloro-5-[6-[1-(2-fluorophenyl)sulfonylcyclopropyl]-2-morpholin-4-ylpyrimidin-4-yl]pyridin-2-amine.

Molecular Properties

Compound Name4-chloro-5-[6-[1-(2-fluorophenyl)sulfonylcyclopropyl]-2-morpholin-4-ylpyrimidin-4-yl]pyridin-2-amine
PubChem CID121428434
Molecular FormulaC22H21ClFN5O3S
Molecular Weight489.96 g/mol
Exact Mass489.10
IUPAC Name4-chloro-5-[6-[1-(2-fluorophenyl)sulfonylcyclopropyl]-2-morpholin-4-ylpyrimidin-4-yl]pyridin-2-amine
SMILESNc1cc(Cl)c(-c2cc(C3(S(=O)(=O)c4ccccc4F)CC3)nc(N3CCOCC3)n2)cn1
InChIInChI=1S/C22H21ClFN5O3S/c23-15-11-20(25)26-13-14(15)17-12-19(28-21(27-17)29-7-9-32-10-8-29)22(5-6-22)33(30,31)18-4-2-1-3-16(18)24/h1-4,11-13H,5-10H2,(H2,25,26)
InChIKeyWLJKSODALRJBKE-UHFFFAOYSA-N
XLogP3.21
TPSA111.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.96
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[6-[1-(2-fluorophenyl)sulfonylcyclopropyl]-2-morpholin-4-ylpyrimidin-4-yl]pyridin-2-amine?
The IUPAC name of 4-chloro-5-[6-[1-(2-fluorophenyl)sulfonylcyclopropyl]-2-morpholin-4-ylpyrimidin-4-yl]pyridin-2-amine (CID 121428434) is 4-chloro-5-[6-[1-(2-fluorophenyl)sulfonylcyclopropyl]-2-morpholin-4-ylpyrimidin-4-yl]pyridin-2-amine.
What is the SMILES notation for 4-chloro-5-[6-[1-(2-fluorophenyl)sulfonylcyclopropyl]-2-morpholin-4-ylpyrimidin-4-yl]pyridin-2-amine?
The canonical SMILES for 4-chloro-5-[6-[1-(2-fluorophenyl)sulfonylcyclopropyl]-2-morpholin-4-ylpyrimidin-4-yl]pyridin-2-amine is Nc1cc(Cl)c(-c2cc(C3(S(=O)(=O)c4ccccc4F)CC3)nc(N3CCOCC3)n2)cn1.
What is the InChIKey of 4-chloro-5-[6-[1-(2-fluorophenyl)sulfonylcyclopropyl]-2-morpholin-4-ylpyrimidin-4-yl]pyridin-2-amine?
The InChIKey is WLJKSODALRJBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN5O3S/c23-15-11-20(25)26-13-14(15)17-12-19(28-21(27-17)29-7-9-32-10-8-29)22(5-6-22)33(30,31)18-4-2-1-3-16(18)24/h1-4,11-13H,5-10H2,(H2,25,26).
What are the key properties of 4-chloro-5-[6-[1-(2-fluorophenyl)sulfonylcyclopropyl]-2-morpholin-4-ylpyrimidin-4-yl]pyridin-2-amine?
4-chloro-5-[6-[1-(2-fluorophenyl)sulfonylcyclopropyl]-2-morpholin-4-ylpyrimidin-4-yl]pyridin-2-amine has a molecular weight of 489.96 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[6-[1-(2-fluorophenyl)sulfonylcyclopropyl]-2-morpholin-4-ylpyrimidin-4-yl]pyridin-2-amine is sourced from PubChem (CID 121428434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).