2-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2-methoxypropylamino)-6-methylpyrimidin-4-yl]amino]bicyclo[3.1.0]hexane-1,2,6-triol

C24H30N6O4S — CID 123244734

About 2-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2-methoxypropylamino)-6-methylpyrimidin-4-yl]amino]bicyclo[3.1.0]hexane-1,2,6-triol

2-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2-methoxypropylamino)-6-methylpyrimidin-4-yl]amino]bicyclo[3.1.0]hexane-1,2,6-triol (PubChem CID 123244734) has the molecular formula C24H30N6O4S and a molecular weight of 498.61 g/mol. Its IUPAC name is 2-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2-methoxypropylamino)-6-methylpyrimidin-4-yl]amino]bicyclo[3.1.0]hexane-1,2,6-triol.

Molecular Properties

• Compound Name: 2-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2-methoxypropylamino)-6-methylpyrimidin-4-yl]amino]bicyclo[3.1.0]hexane-1,2,6-triol
• PubChem CID: 123244734
• Molecular Formula: C24H30N6O4S
• Molecular Weight: 498.61 g/mol
• Exact Mass: 498.20
• IUPAC Name: 2-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2-methoxypropylamino)-6-methylpyrimidin-4-yl]amino]bicyclo[3.1.0]hexane-1,2,6-triol
• SMILES: COC(C)CNc1nc(C)c(-c2nc3c(C4CC4)nccc3s2)c(NC2(O)CCC3C(O)C32O)n1
• InChI: InChI=1S/C24H30N6O4S/c1-11(34-3)10-26-22-27-12(2)16(20(29-22)30-23(32)8-6-14-19(31)24(14,23)33)21-28-18-15(35-21)7-9-25-17(18)13-4-5-13/h7,9,11,13-14,19,31-33H,4-6,8,10H2,1-3H3,(H2,26,27,29,30)
• InChIKey: VPUDXEUEMIQSHB-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 145.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.61
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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 2-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2-methoxypropylamino)-6-methylpyrimidin-4-yl]amino]bicyclo[3.1.0]hexane-1,2,6-triol?

The IUPAC name of 2-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2-methoxypropylamino)-6-methylpyrimidin-4-yl]amino]bicyclo[3.1.0]hexane-1,2,6-triol (CID 123244734) is 2-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2-methoxypropylamino)-6-methylpyrimidin-4-yl]amino]bicyclo[3.1.0]hexane-1,2,6-triol.

What is the SMILES notation for 2-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2-methoxypropylamino)-6-methylpyrimidin-4-yl]amino]bicyclo[3.1.0]hexane-1,2,6-triol?

The canonical SMILES for 2-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2-methoxypropylamino)-6-methylpyrimidin-4-yl]amino]bicyclo[3.1.0]hexane-1,2,6-triol is COC(C)CNc1nc(C)c(-c2nc3c(C4CC4)nccc3s2)c(NC2(O)CCC3C(O)C32O)n1.

What is the InChIKey of 2-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2-methoxypropylamino)-6-methylpyrimidin-4-yl]amino]bicyclo[3.1.0]hexane-1,2,6-triol?

The InChIKey is VPUDXEUEMIQSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O4S/c1-11(34-3)10-26-22-27-12(2)16(20(29-22)30-23(32)8-6-14-19(31)24(14,23)33)21-28-18-15(35-21)7-9-25-17(18)13-4-5-13/h7,9,11,13-14,19,31-33H,4-6,8,10H2,1-3H3,(H2,26,27,29,30).

What are the key properties of 2-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2-methoxypropylamino)-6-methylpyrimidin-4-yl]amino]bicyclo[3.1.0]hexane-1,2,6-triol?

2-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2-methoxypropylamino)-6-methylpyrimidin-4-yl]amino]bicyclo[3.1.0]hexane-1,2,6-triol has a molecular weight of 498.61 g/mol, XLogP of 2.40, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2-methoxypropylamino)-6-methylpyrimidin-4-yl]amino]bicyclo[3.1.0]hexane-1,2,6-triol is sourced from PubChem (CID 123244734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).