4-[[6-(2-butan-2-yloxy-6-fluorophenyl)pyrimidin-4-yl]amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide

C25H26FN5O4S — CID 144663464

IUPAC4-[[6-(2-butan-2-yloxy-6-fluorophenyl)pyrimidin-4-yl]amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
SMILESCCC(C)Oc1cccc(F)c1-c1cc(Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)ncn1
InChIInChI=1S/C25H26FN5O4S/c1-5-15(2)34-22-8-6-7-20(26)24(22)21-13-23(28-14-27-21)29-18-9-11-19(12-10-18)36(32,33)31-25-16(3)17(4)30-35-25/h6-15,31H,5H2,1-4H3,(H,27,28,29)
InChIKeyNFLSXNULCNYFHI-UHFFFAOYSA-N
MW511.58 g/mol
LogP5.61
Rot. Bonds9

About 4-[[6-(2-butan-2-yloxy-6-fluorophenyl)pyrimidin-4-yl]amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide

4-[[6-(2-butan-2-yloxy-6-fluorophenyl)pyrimidin-4-yl]amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide (PubChem CID 144663464) has the molecular formula C25H26FN5O4S and a molecular weight of 511.58 g/mol. Its IUPAC name is 4-[[6-(2-butan-2-yloxy-6-fluorophenyl)pyrimidin-4-yl]amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[6-(2-butan-2-yloxy-6-fluorophenyl)pyrimidin-4-yl]amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
PubChem CID144663464
Molecular FormulaC25H26FN5O4S
Molecular Weight511.58 g/mol
Exact Mass511.17
IUPAC Name4-[[6-(2-butan-2-yloxy-6-fluorophenyl)pyrimidin-4-yl]amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
SMILESCCC(C)Oc1cccc(F)c1-c1cc(Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)ncn1
InChIInChI=1S/C25H26FN5O4S/c1-5-15(2)34-22-8-6-7-20(26)24(22)21-13-23(28-14-27-21)29-18-9-11-19(12-10-18)36(32,33)31-25-16(3)17(4)30-35-25/h6-15,31H,5H2,1-4H3,(H,27,28,29)
InChIKeyNFLSXNULCNYFHI-UHFFFAOYSA-N
XLogP5.61
TPSA119.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.58
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(2-butan-2-yloxy-6-fluorophenyl)pyrimidin-4-yl]amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide?
The IUPAC name of 4-[[6-(2-butan-2-yloxy-6-fluorophenyl)pyrimidin-4-yl]amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide (CID 144663464) is 4-[[6-(2-butan-2-yloxy-6-fluorophenyl)pyrimidin-4-yl]amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-[[6-(2-butan-2-yloxy-6-fluorophenyl)pyrimidin-4-yl]amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide?
The canonical SMILES for 4-[[6-(2-butan-2-yloxy-6-fluorophenyl)pyrimidin-4-yl]amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide is CCC(C)Oc1cccc(F)c1-c1cc(Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)ncn1.
What is the InChIKey of 4-[[6-(2-butan-2-yloxy-6-fluorophenyl)pyrimidin-4-yl]amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide?
The InChIKey is NFLSXNULCNYFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O4S/c1-5-15(2)34-22-8-6-7-20(26)24(22)21-13-23(28-14-27-21)29-18-9-11-19(12-10-18)36(32,33)31-25-16(3)17(4)30-35-25/h6-15,31H,5H2,1-4H3,(H,27,28,29).
What are the key properties of 4-[[6-(2-butan-2-yloxy-6-fluorophenyl)pyrimidin-4-yl]amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide?
4-[[6-(2-butan-2-yloxy-6-fluorophenyl)pyrimidin-4-yl]amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide has a molecular weight of 511.58 g/mol, XLogP of 5.61, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(2-butan-2-yloxy-6-fluorophenyl)pyrimidin-4-yl]amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 144663464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).