N-[[3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]methyl]-2,2,2-trifluoroethanesulfonamide

C22H24F6N6O2S2 — CID 91216605

IUPACN-[[3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]methyl]-2,2,2-trifluoroethanesulfonamide
SMILESCc1nc(NCC(F)(F)F)nc(NC2CCC(CNS(=O)(=O)CC(F)(F)F)C2)c1-c1nc2ccccc2s1
InChIInChI=1S/C22H24F6N6O2S2/c1-12-17(19-33-15-4-2-3-5-16(15)37-19)18(34-20(31-12)29-10-21(23,24)25)32-14-7-6-13(8-14)9-30-38(35,36)11-22(26,27)28/h2-5,13-14,30H,6-11H2,1H3,(H2,29,31,32,34)
InChIKeyDBORRPUWAZMEDR-UHFFFAOYSA-N
MW582.60 g/mol
LogP5.10
Rot. Bonds9

About N-[[3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]methyl]-2,2,2-trifluoroethanesulfonamide

N-[[3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]methyl]-2,2,2-trifluoroethanesulfonamide (PubChem CID 91216605) has the molecular formula C22H24F6N6O2S2 and a molecular weight of 582.60 g/mol. Its IUPAC name is N-[[3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]methyl]-2,2,2-trifluoroethanesulfonamide.

Molecular Properties

Compound NameN-[[3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]methyl]-2,2,2-trifluoroethanesulfonamide
PubChem CID91216605
Molecular FormulaC22H24F6N6O2S2
Molecular Weight582.60 g/mol
Exact Mass582.13
IUPAC NameN-[[3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]methyl]-2,2,2-trifluoroethanesulfonamide
SMILESCc1nc(NCC(F)(F)F)nc(NC2CCC(CNS(=O)(=O)CC(F)(F)F)C2)c1-c1nc2ccccc2s1
InChIInChI=1S/C22H24F6N6O2S2/c1-12-17(19-33-15-4-2-3-5-16(15)37-19)18(34-20(31-12)29-10-21(23,24)25)32-14-7-6-13(8-14)9-30-38(35,36)11-22(26,27)28/h2-5,13-14,30H,6-11H2,1H3,(H2,29,31,32,34)
InChIKeyDBORRPUWAZMEDR-UHFFFAOYSA-N
XLogP5.10
TPSA108.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.60
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[[3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]methyl]-2,2,2-trifluoroethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]methyl]-2,2,2-trifluoroethanesulfonamide?
The IUPAC name of N-[[3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]methyl]-2,2,2-trifluoroethanesulfonamide (CID 91216605) is N-[[3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]methyl]-2,2,2-trifluoroethanesulfonamide.
What is the SMILES notation for N-[[3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]methyl]-2,2,2-trifluoroethanesulfonamide?
The canonical SMILES for N-[[3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]methyl]-2,2,2-trifluoroethanesulfonamide is Cc1nc(NCC(F)(F)F)nc(NC2CCC(CNS(=O)(=O)CC(F)(F)F)C2)c1-c1nc2ccccc2s1.
What is the InChIKey of N-[[3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]methyl]-2,2,2-trifluoroethanesulfonamide?
The InChIKey is DBORRPUWAZMEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F6N6O2S2/c1-12-17(19-33-15-4-2-3-5-16(15)37-19)18(34-20(31-12)29-10-21(23,24)25)32-14-7-6-13(8-14)9-30-38(35,36)11-22(26,27)28/h2-5,13-14,30H,6-11H2,1H3,(H2,29,31,32,34).
What are the key properties of N-[[3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]methyl]-2,2,2-trifluoroethanesulfonamide?
N-[[3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]methyl]-2,2,2-trifluoroethanesulfonamide has a molecular weight of 582.60 g/mol, XLogP of 5.10, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]methyl]-2,2,2-trifluoroethanesulfonamide is sourced from PubChem (CID 91216605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).