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

C23H27F3N6O4S2 — CID 123138390

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

N-[[3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentylidene]methyl]-N-ethylmethanesulfonamide (PubChem CID 123138390) has the molecular formula C23H27F3N6O4S2 and a molecular weight of 572.64 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]-2,3-dihydroxycyclopentylidene]methyl]-N-ethylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[[3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentylidene]methyl]-N-ethylmethanesulfonamide
• PubChem CID: 123138390
• Molecular Formula: C23H27F3N6O4S2
• Molecular Weight: 572.64 g/mol
• Exact Mass: 572.15
• IUPAC Name: N-[[3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentylidene]methyl]-N-ethylmethanesulfonamide
• SMILES: CCN(C=C1CCC(O)(Nc2nc(NCC(F)(F)F)nc(C)c2-c2nc3ccccc3s2)C1O)S(C)(=O)=O
• InChI: InChI=1S/C23H27F3N6O4S2/c1-4-32(38(3,35)36)11-14-9-10-22(34,18(14)33)31-19-17(20-29-15-7-5-6-8-16(15)37-20)13(2)28-21(30-19)27-12-23(24,25)26/h5-8,11,18,33-34H,4,9-10,12H2,1-3H3,(H2,27,28,30,31)
• InChIKey: VSSOFHDBOKZESW-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 140.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.64
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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]-2,3-dihydroxycyclopentylidene]methyl]-N-ethylmethanesulfonamide?

The IUPAC name of N-[[3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentylidene]methyl]-N-ethylmethanesulfonamide (CID 123138390) is N-[[3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentylidene]methyl]-N-ethylmethanesulfonamide.

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]-2,3-dihydroxycyclopentylidene]methyl]-N-ethylmethanesulfonamide?

The canonical SMILES for N-[[3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentylidene]methyl]-N-ethylmethanesulfonamide is CCN(C=C1CCC(O)(Nc2nc(NCC(F)(F)F)nc(C)c2-c2nc3ccccc3s2)C1O)S(C)(=O)=O.

What is the InChIKey of N-[[3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentylidene]methyl]-N-ethylmethanesulfonamide?

The InChIKey is VSSOFHDBOKZESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N6O4S2/c1-4-32(38(3,35)36)11-14-9-10-22(34,18(14)33)31-19-17(20-29-15-7-5-6-8-16(15)37-20)13(2)28-21(30-19)27-12-23(24,25)26/h5-8,11,18,33-34H,4,9-10,12H2,1-3H3,(H2,27,28,30,31).

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]-2,3-dihydroxycyclopentylidene]methyl]-N-ethylmethanesulfonamide?

N-[[3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentylidene]methyl]-N-ethylmethanesulfonamide has a molecular weight of 572.64 g/mol, XLogP of 3.46, 8 rotatable bonds, 4 hydrogen bond donors, and 10 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]-2,3-dihydroxycyclopentylidene]methyl]-N-ethylmethanesulfonamide is sourced from PubChem (CID 123138390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).