3-(hydroxymethyl)-1-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2,2,3,3,3-pentafluoropropylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol

C21H23F5N6O3S — CID 123734093

About 3-(hydroxymethyl)-1-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2,2,3,3,3-pentafluoropropylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol

3-(hydroxymethyl)-1-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2,2,3,3,3-pentafluoropropylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol (PubChem CID 123734093) has the molecular formula C21H23F5N6O3S and a molecular weight of 534.51 g/mol. Its IUPAC name is 3-(hydroxymethyl)-1-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2,2,3,3,3-pentafluoropropylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: 3-(hydroxymethyl)-1-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2,2,3,3,3-pentafluoropropylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
• PubChem CID: 123734093
• Molecular Formula: C21H23F5N6O3S
• Molecular Weight: 534.51 g/mol
• Exact Mass: 534.15
• IUPAC Name: 3-(hydroxymethyl)-1-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2,2,3,3,3-pentafluoropropylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
• SMILES: Cc1nc(NCC(F)(F)C(F)(F)F)nc(NC2(O)CCC(CO)C2O)c1-c1nc2c(C)nccc2s1
• InChI: InChI=1S/C21H23F5N6O3S/c1-9-13(17-30-14-10(2)27-6-4-12(14)36-17)16(32-19(35)5-3-11(7-33)15(19)34)31-18(29-9)28-8-20(22,23)21(24,25)26/h4,6,11,15,33-35H,3,5,7-8H2,1-2H3,(H2,28,29,31,32)
• InChIKey: GQTQTNIYOTXSHC-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 136.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.51
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-1-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2,2,3,3,3-pentafluoropropylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?

The IUPAC name of 3-(hydroxymethyl)-1-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2,2,3,3,3-pentafluoropropylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol (CID 123734093) is 3-(hydroxymethyl)-1-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2,2,3,3,3-pentafluoropropylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol.

What is the SMILES notation for 3-(hydroxymethyl)-1-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2,2,3,3,3-pentafluoropropylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?

The canonical SMILES for 3-(hydroxymethyl)-1-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2,2,3,3,3-pentafluoropropylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol is Cc1nc(NCC(F)(F)C(F)(F)F)nc(NC2(O)CCC(CO)C2O)c1-c1nc2c(C)nccc2s1.

What is the InChIKey of 3-(hydroxymethyl)-1-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2,2,3,3,3-pentafluoropropylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?

The InChIKey is GQTQTNIYOTXSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F5N6O3S/c1-9-13(17-30-14-10(2)27-6-4-12(14)36-17)16(32-19(35)5-3-11(7-33)15(19)34)31-18(29-9)28-8-20(22,23)21(24,25)26/h4,6,11,15,33-35H,3,5,7-8H2,1-2H3,(H2,28,29,31,32).

What are the key properties of 3-(hydroxymethyl)-1-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2,2,3,3,3-pentafluoropropylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?

3-(hydroxymethyl)-1-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2,2,3,3,3-pentafluoropropylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol has a molecular weight of 534.51 g/mol, XLogP of 3.24, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(hydroxymethyl)-1-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2,2,3,3,3-pentafluoropropylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol is sourced from PubChem (CID 123734093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).