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-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;1-[4-(4,6-dichloropyrimidin-2-yl)sulfanylphenyl]-4,4,4-trifluorobutan-2-one;1,2,4-thiadiazol-5-amine;hydrochloride

C60H54Cl4F11N17O3S6 — CID 158511079

IUPAC1-[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-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;1-[4-(4,6-dichloropyrimidin-2-yl)sulfanylphenyl]-4,4,4-trifluorobutan-2-one;1,2,4-thiadiazol-5-amine;hydrochloride
SMILESCl.FC1(C2CC2)CNC1.Nc1ncns1.O=C(Cc1ccc(Sc2nc(Cl)cc(Cl)n2)cc1)CC(F)(F)F.O=C(Cc1ccc(Sc2nc(Cl)cc(Nc3ncns3)n2)cc1)CC(F)(F)F.O=C(Cc1ccc(Sc2nc(Nc3ncns3)cc(N3CC(F)(C4CC4)C3)n2)cc1)CC(F)(F)F
InChIInChI=1S/C22H20F4N6OS2.C16H11ClF3N5OS2.C14H9Cl2F3N2OS.C6H10FN.C2H3N3S.ClH/c23-21(14-3-4-14)10-32(11-21)18-8-17(29-19-27-12-28-35-19)30-20(31-18)34-16-5-1-13(2-6-16)7-15(33)9-22(24,25)26;17-12-6-13(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;15-11-6-12(16)21-13(20-11)23-10-3-1-8(2-4-10)5-9(22)7-14(17,18)19;7-6(3-8-4-6)5-1-2-5;3-2-4-1-5-6-2;/h1-2,5-6,8,12,14H,3-4,7,9-11H2,(H,27,28,29,30,31);1-4,6,8H,5,7H2,(H,21,22,23,24,25);1-4,6H,5,7H2;5,8H,1-4H2;1H,(H2,3,4,5);1H
InChIKeyVMSRNVTZZFTROJ-UHFFFAOYSA-N
MW1604.40 g/mol
LogP16.41
Rot. Bonds22

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-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;1-[4-(4,6-dichloropyrimidin-2-yl)sulfanylphenyl]-4,4,4-trifluorobutan-2-one;1,2,4-thiadiazol-5-amine;hydrochloride

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-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;1-[4-(4,6-dichloropyrimidin-2-yl)sulfanylphenyl]-4,4,4-trifluorobutan-2-one;1,2,4-thiadiazol-5-amine;hydrochloride (PubChem CID 158511079) has the molecular formula C60H54Cl4F11N17O3S6 and a molecular weight of 1604.40 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;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;1-[4-(4,6-dichloropyrimidin-2-yl)sulfanylphenyl]-4,4,4-trifluorobutan-2-one;1,2,4-thiadiazol-5-amine;hydrochloride.

Molecular Properties

Compound Name1-[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-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;1-[4-(4,6-dichloropyrimidin-2-yl)sulfanylphenyl]-4,4,4-trifluorobutan-2-one;1,2,4-thiadiazol-5-amine;hydrochloride
PubChem CID158511079
Molecular FormulaC60H54Cl4F11N17O3S6
Molecular Weight1604.40 g/mol
Exact Mass1601.15
IUPAC Name1-[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-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;1-[4-(4,6-dichloropyrimidin-2-yl)sulfanylphenyl]-4,4,4-trifluorobutan-2-one;1,2,4-thiadiazol-5-amine;hydrochloride
SMILESCl.FC1(C2CC2)CNC1.Nc1ncns1.O=C(Cc1ccc(Sc2nc(Cl)cc(Cl)n2)cc1)CC(F)(F)F.O=C(Cc1ccc(Sc2nc(Cl)cc(Nc3ncns3)n2)cc1)CC(F)(F)F.O=C(Cc1ccc(Sc2nc(Nc3ncns3)cc(N3CC(F)(C4CC4)C3)n2)cc1)CC(F)(F)F
InChIInChI=1S/C22H20F4N6OS2.C16H11ClF3N5OS2.C14H9Cl2F3N2OS.C6H10FN.C2H3N3S.ClH/c23-21(14-3-4-14)10-32(11-21)18-8-17(29-19-27-12-28-35-19)30-20(31-18)34-16-5-1-13(2-6-16)7-15(33)9-22(24,25)26;17-12-6-13(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;15-11-6-12(16)21-13(20-11)23-10-3-1-8(2-4-10)5-9(22)7-14(17,18)19;7-6(3-8-4-6)5-1-2-5;3-2-4-1-5-6-2;/h1-2,5-6,8,12,14H,3-4,7,9-11H2,(H,27,28,29,30,31);1-4,6,8H,5,7H2,(H,21,22,23,24,25);1-4,6H,5,7H2;5,8H,1-4H2;1H,(H2,3,4,5);1H
InChIKeyVMSRNVTZZFTROJ-UHFFFAOYSA-N
XLogP16.41
TPSA271.24 Ų
H-Bond Donors4
H-Bond Acceptors26
Rotatable Bonds22
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001604.40
LogP ≤ 516.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1026

Analyze 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-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;1-[4-(4,6-dichloropyrimidin-2-yl)sulfanylphenyl]-4,4,4-trifluorobutan-2-one;1,2,4-thiadiazol-5-amine;hydrochloride with MolForge

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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;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;1-[4-(4,6-dichloropyrimidin-2-yl)sulfanylphenyl]-4,4,4-trifluorobutan-2-one;1,2,4-thiadiazol-5-amine;hydrochloride?
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;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;1-[4-(4,6-dichloropyrimidin-2-yl)sulfanylphenyl]-4,4,4-trifluorobutan-2-one;1,2,4-thiadiazol-5-amine;hydrochloride (CID 158511079) 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;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;1-[4-(4,6-dichloropyrimidin-2-yl)sulfanylphenyl]-4,4,4-trifluorobutan-2-one;1,2,4-thiadiazol-5-amine;hydrochloride.
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;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;1-[4-(4,6-dichloropyrimidin-2-yl)sulfanylphenyl]-4,4,4-trifluorobutan-2-one;1,2,4-thiadiazol-5-amine;hydrochloride?
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;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;1-[4-(4,6-dichloropyrimidin-2-yl)sulfanylphenyl]-4,4,4-trifluorobutan-2-one;1,2,4-thiadiazol-5-amine;hydrochloride is Cl.FC1(C2CC2)CNC1.Nc1ncns1.O=C(Cc1ccc(Sc2nc(Cl)cc(Cl)n2)cc1)CC(F)(F)F.O=C(Cc1ccc(Sc2nc(Cl)cc(Nc3ncns3)n2)cc1)CC(F)(F)F.O=C(Cc1ccc(Sc2nc(Nc3ncns3)cc(N3CC(F)(C4CC4)C3)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;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;1-[4-(4,6-dichloropyrimidin-2-yl)sulfanylphenyl]-4,4,4-trifluorobutan-2-one;1,2,4-thiadiazol-5-amine;hydrochloride?
The InChIKey is VMSRNVTZZFTROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F4N6OS2.C16H11ClF3N5OS2.C14H9Cl2F3N2OS.C6H10FN.C2H3N3S.ClH/c23-21(14-3-4-14)10-32(11-21)18-8-17(29-19-27-12-28-35-19)30-20(31-18)34-16-5-1-13(2-6-16)7-15(33)9-22(24,25)26;17-12-6-13(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;15-11-6-12(16)21-13(20-11)23-10-3-1-8(2-4-10)5-9(22)7-14(17,18)19;7-6(3-8-4-6)5-1-2-5;3-2-4-1-5-6-2;/h1-2,5-6,8,12,14H,3-4,7,9-11H2,(H,27,28,29,30,31);1-4,6,8H,5,7H2,(H,21,22,23,24,25);1-4,6H,5,7H2;5,8H,1-4H2;1H,(H2,3,4,5);1H.
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-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;1-[4-(4,6-dichloropyrimidin-2-yl)sulfanylphenyl]-4,4,4-trifluorobutan-2-one;1,2,4-thiadiazol-5-amine;hydrochloride?
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-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;1-[4-(4,6-dichloropyrimidin-2-yl)sulfanylphenyl]-4,4,4-trifluorobutan-2-one;1,2,4-thiadiazol-5-amine;hydrochloride has a molecular weight of 1604.40 g/mol, XLogP of 16.41, 22 rotatable bonds, 4 hydrogen bond donors, and 26 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;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;1-[4-(4,6-dichloropyrimidin-2-yl)sulfanylphenyl]-4,4,4-trifluorobutan-2-one;1,2,4-thiadiazol-5-amine;hydrochloride is sourced from PubChem (CID 158511079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).