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

C24H34N6O5S2 — CID 123342507

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

1-[[2-(2-tert-butylsulfonylethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 123342507) has the molecular formula C24H34N6O5S2 and a molecular weight of 550.71 g/mol. Its IUPAC name is 1-[[2-(2-tert-butylsulfonylethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: 1-[[2-(2-tert-butylsulfonylethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
• PubChem CID: 123342507
• Molecular Formula: C24H34N6O5S2
• Molecular Weight: 550.71 g/mol
• Exact Mass: 550.20
• IUPAC Name: 1-[[2-(2-tert-butylsulfonylethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
• SMILES: Cc1nc(NCCS(=O)(=O)C(C)(C)C)nc(NC2(O)CCC(CO)C2O)c1-c1nc2c(C)nccc2s1
• InChI: InChI=1S/C24H34N6O5S2/c1-13-17(21-28-18-14(2)25-9-7-16(18)36-21)20(30-24(33)8-6-15(12-31)19(24)32)29-22(27-13)26-10-11-37(34,35)23(3,4)5/h7,9,15,19,31-33H,6,8,10-12H2,1-5H3,(H2,26,27,29,30)
• InChIKey: HGCOPERSXKTFFQ-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 170.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.71
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of 1-[[2-(2-tert-butylsulfonylethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol (CID 123342507) is 1-[[2-(2-tert-butylsulfonylethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol.

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

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

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

The InChIKey is HGCOPERSXKTFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O5S2/c1-13-17(21-28-18-14(2)25-9-7-16(18)36-21)20(30-24(33)8-6-15(12-31)19(24)32)29-22(27-13)26-10-11-37(34,35)23(3,4)5/h7,9,15,19,31-33H,6,8,10-12H2,1-5H3,(H2,26,27,29,30).

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

1-[[2-(2-tert-butylsulfonylethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 550.71 g/mol, XLogP of 2.25, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(2-tert-butylsulfonylethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 123342507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).