(2S)-2-[[5-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-(3-chloro-4-methylsulfonylanilino)pyrimidin-4-yl]amino]-2-phenylethanol

C25H27ClN6O4S — CID 167516717

IUPAC(2S)-2-[[5-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-(3-chloro-4-methylsulfonylanilino)pyrimidin-4-yl]amino]-2-phenylethanol
SMILESCC(C)(C)c1nnc(-c2cnc(Nc3ccc(S(C)(=O)=O)c(Cl)c3)nc2N[C@H](CO)c2ccccc2)o1
InChIInChI=1S/C25H27ClN6O4S/c1-25(2,3)23-32-31-22(36-23)17-13-27-24(28-16-10-11-20(18(26)12-16)37(4,34)35)30-21(17)29-19(14-33)15-8-6-5-7-9-15/h5-13,19,33H,14H2,1-4H3,(H2,27,28,29,30)/t19-/m1/s1
InChIKeyFOXYMNZKVXQXHS-LJQANCHMSA-N
MW543.05 g/mol
LogP4.77
Rot. Bonds8

About (2S)-2-[[5-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-(3-chloro-4-methylsulfonylanilino)pyrimidin-4-yl]amino]-2-phenylethanol

(2S)-2-[[5-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-(3-chloro-4-methylsulfonylanilino)pyrimidin-4-yl]amino]-2-phenylethanol (PubChem CID 167516717) has the molecular formula C25H27ClN6O4S and a molecular weight of 543.05 g/mol. Its IUPAC name is (2S)-2-[[5-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-(3-chloro-4-methylsulfonylanilino)pyrimidin-4-yl]amino]-2-phenylethanol.

Molecular Properties

Compound Name(2S)-2-[[5-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-(3-chloro-4-methylsulfonylanilino)pyrimidin-4-yl]amino]-2-phenylethanol
PubChem CID167516717
Molecular FormulaC25H27ClN6O4S
Molecular Weight543.05 g/mol
Exact Mass542.15
IUPAC Name(2S)-2-[[5-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-(3-chloro-4-methylsulfonylanilino)pyrimidin-4-yl]amino]-2-phenylethanol
SMILESCC(C)(C)c1nnc(-c2cnc(Nc3ccc(S(C)(=O)=O)c(Cl)c3)nc2N[C@H](CO)c2ccccc2)o1
InChIInChI=1S/C25H27ClN6O4S/c1-25(2,3)23-32-31-22(36-23)17-13-27-24(28-16-10-11-20(18(26)12-16)37(4,34)35)30-21(17)29-19(14-33)15-8-6-5-7-9-15/h5-13,19,33H,14H2,1-4H3,(H2,27,28,29,30)/t19-/m1/s1
InChIKeyFOXYMNZKVXQXHS-LJQANCHMSA-N
XLogP4.77
TPSA143.13 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.05
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (2S)-2-[[5-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-(3-chloro-4-methylsulfonylanilino)pyrimidin-4-yl]amino]-2-phenylethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-(3-chloro-4-methylsulfonylanilino)pyrimidin-4-yl]amino]-2-phenylethanol?
The IUPAC name of (2S)-2-[[5-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-(3-chloro-4-methylsulfonylanilino)pyrimidin-4-yl]amino]-2-phenylethanol (CID 167516717) is (2S)-2-[[5-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-(3-chloro-4-methylsulfonylanilino)pyrimidin-4-yl]amino]-2-phenylethanol.
What is the SMILES notation for (2S)-2-[[5-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-(3-chloro-4-methylsulfonylanilino)pyrimidin-4-yl]amino]-2-phenylethanol?
The canonical SMILES for (2S)-2-[[5-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-(3-chloro-4-methylsulfonylanilino)pyrimidin-4-yl]amino]-2-phenylethanol is CC(C)(C)c1nnc(-c2cnc(Nc3ccc(S(C)(=O)=O)c(Cl)c3)nc2N[C@H](CO)c2ccccc2)o1.
What is the InChIKey of (2S)-2-[[5-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-(3-chloro-4-methylsulfonylanilino)pyrimidin-4-yl]amino]-2-phenylethanol?
The InChIKey is FOXYMNZKVXQXHS-LJQANCHMSA-N. The full InChI is InChI=1S/C25H27ClN6O4S/c1-25(2,3)23-32-31-22(36-23)17-13-27-24(28-16-10-11-20(18(26)12-16)37(4,34)35)30-21(17)29-19(14-33)15-8-6-5-7-9-15/h5-13,19,33H,14H2,1-4H3,(H2,27,28,29,30)/t19-/m1/s1.
What are the key properties of (2S)-2-[[5-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-(3-chloro-4-methylsulfonylanilino)pyrimidin-4-yl]amino]-2-phenylethanol?
(2S)-2-[[5-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-(3-chloro-4-methylsulfonylanilino)pyrimidin-4-yl]amino]-2-phenylethanol has a molecular weight of 543.05 g/mol, XLogP of 4.77, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-(3-chloro-4-methylsulfonylanilino)pyrimidin-4-yl]amino]-2-phenylethanol is sourced from PubChem (CID 167516717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).