1-[4-[4-chloro-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;3-cyclopropyl-3-fluoroazetidine

C22H21ClF4N6OS2 — CID 123444722

About 1-[4-[4-chloro-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;3-cyclopropyl-3-fluoroazetidine

1-[4-[4-chloro-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;3-cyclopropyl-3-fluoroazetidine (PubChem CID 123444722) has the molecular formula C22H21ClF4N6OS2 and a molecular weight of 561.03 g/mol. Its IUPAC name is 1-[4-[4-chloro-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;3-cyclopropyl-3-fluoroazetidine.

Molecular Properties

• Compound Name: 1-[4-[4-chloro-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;3-cyclopropyl-3-fluoroazetidine
• PubChem CID: 123444722
• Molecular Formula: C22H21ClF4N6OS2
• Molecular Weight: 561.03 g/mol
• Exact Mass: 560.08
• IUPAC Name: 1-[4-[4-chloro-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;3-cyclopropyl-3-fluoroazetidine
• SMILES: FC1(C2CC2)CNC1.O=C(Cc1ccc(Sc2nc(Cl)cc(Nc3ncns3)n2)cc1)CC(F)(F)F
• InChI: InChI=1S/C16H11ClF3N5OS2.C6H10FN/c17-12-6-13(24-14-21-8-22-28-14)25-15(23-12)27-11-3-1-9(2-4-11)5-10(26)7-16(18,19)20;7-6(3-8-4-6)5-1-2-5/h1-4,6,8H,5,7H2,(H,21,22,23,24,25);5,8H,1-4H2
• InChIKey: KFRPKRWZXDKUQT-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 92.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.03
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-chloro-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;3-cyclopropyl-3-fluoroazetidine?

The IUPAC name of 1-[4-[4-chloro-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;3-cyclopropyl-3-fluoroazetidine (CID 123444722) is 1-[4-[4-chloro-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;3-cyclopropyl-3-fluoroazetidine.

What is the SMILES notation for 1-[4-[4-chloro-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;3-cyclopropyl-3-fluoroazetidine?

The canonical SMILES for 1-[4-[4-chloro-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;3-cyclopropyl-3-fluoroazetidine is FC1(C2CC2)CNC1.O=C(Cc1ccc(Sc2nc(Cl)cc(Nc3ncns3)n2)cc1)CC(F)(F)F.

What is the InChIKey of 1-[4-[4-chloro-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;3-cyclopropyl-3-fluoroazetidine?

The InChIKey is KFRPKRWZXDKUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N5OS2.C6H10FN/c17-12-6-13(24-14-21-8-22-28-14)25-15(23-12)27-11-3-1-9(2-4-11)5-10(26)7-16(18,19)20;7-6(3-8-4-6)5-1-2-5/h1-4,6,8H,5,7H2,(H,21,22,23,24,25);5,8H,1-4H2.

What are the key properties of 1-[4-[4-chloro-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;3-cyclopropyl-3-fluoroazetidine?

1-[4-[4-chloro-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;3-cyclopropyl-3-fluoroazetidine has a molecular weight of 561.03 g/mol, XLogP of 5.65, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-chloro-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;3-cyclopropyl-3-fluoroazetidine is sourced from PubChem (CID 123444722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).