1-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2-ethoxyethylamino)-6-methylpyrimidin-4-yl]amino]-3-(ethylsulfonylmethyl)cyclopentane-1,2-diol

C26H36N6O5S2 — CID 123889004

About 1-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2-ethoxyethylamino)-6-methylpyrimidin-4-yl]amino]-3-(ethylsulfonylmethyl)cyclopentane-1,2-diol

1-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2-ethoxyethylamino)-6-methylpyrimidin-4-yl]amino]-3-(ethylsulfonylmethyl)cyclopentane-1,2-diol (PubChem CID 123889004) has the molecular formula C26H36N6O5S2 and a molecular weight of 576.75 g/mol. Its IUPAC name is 1-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2-ethoxyethylamino)-6-methylpyrimidin-4-yl]amino]-3-(ethylsulfonylmethyl)cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: 1-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2-ethoxyethylamino)-6-methylpyrimidin-4-yl]amino]-3-(ethylsulfonylmethyl)cyclopentane-1,2-diol
• PubChem CID: 123889004
• Molecular Formula: C26H36N6O5S2
• Molecular Weight: 576.75 g/mol
• Exact Mass: 576.22
• IUPAC Name: 1-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2-ethoxyethylamino)-6-methylpyrimidin-4-yl]amino]-3-(ethylsulfonylmethyl)cyclopentane-1,2-diol
• SMILES: CCOCCNc1nc(C)c(-c2nc3c(C4CC4)nccc3s2)c(NC2(O)CCC(CS(=O)(=O)CC)C2O)n1
• InChI: InChI=1S/C26H36N6O5S2/c1-4-37-13-12-28-25-29-15(3)19(24-30-21-18(38-24)9-11-27-20(21)16-6-7-16)23(31-25)32-26(34)10-8-17(22(26)33)14-39(35,36)5-2/h9,11,16-17,22,33-34H,4-8,10,12-14H2,1-3H3,(H2,28,29,31,32)
• InChIKey: ZYSKHWVBTNRAIZ-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 159.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.75
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2-ethoxyethylamino)-6-methylpyrimidin-4-yl]amino]-3-(ethylsulfonylmethyl)cyclopentane-1,2-diol?

The IUPAC name of 1-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2-ethoxyethylamino)-6-methylpyrimidin-4-yl]amino]-3-(ethylsulfonylmethyl)cyclopentane-1,2-diol (CID 123889004) is 1-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2-ethoxyethylamino)-6-methylpyrimidin-4-yl]amino]-3-(ethylsulfonylmethyl)cyclopentane-1,2-diol.

What is the SMILES notation for 1-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2-ethoxyethylamino)-6-methylpyrimidin-4-yl]amino]-3-(ethylsulfonylmethyl)cyclopentane-1,2-diol?

The canonical SMILES for 1-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2-ethoxyethylamino)-6-methylpyrimidin-4-yl]amino]-3-(ethylsulfonylmethyl)cyclopentane-1,2-diol is CCOCCNc1nc(C)c(-c2nc3c(C4CC4)nccc3s2)c(NC2(O)CCC(CS(=O)(=O)CC)C2O)n1.

What is the InChIKey of 1-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2-ethoxyethylamino)-6-methylpyrimidin-4-yl]amino]-3-(ethylsulfonylmethyl)cyclopentane-1,2-diol?

The InChIKey is ZYSKHWVBTNRAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O5S2/c1-4-37-13-12-28-25-29-15(3)19(24-30-21-18(38-24)9-11-27-20(21)16-6-7-16)23(31-25)32-26(34)10-8-17(22(26)33)14-39(35,36)5-2/h9,11,16-17,22,33-34H,4-8,10,12-14H2,1-3H3,(H2,28,29,31,32).

What are the key properties of 1-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2-ethoxyethylamino)-6-methylpyrimidin-4-yl]amino]-3-(ethylsulfonylmethyl)cyclopentane-1,2-diol?

1-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2-ethoxyethylamino)-6-methylpyrimidin-4-yl]amino]-3-(ethylsulfonylmethyl)cyclopentane-1,2-diol has a molecular weight of 576.75 g/mol, XLogP of 3.09, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2-ethoxyethylamino)-6-methylpyrimidin-4-yl]amino]-3-(ethylsulfonylmethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 123889004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).