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

C25H34N6O5S2 — CID 123526753

About 1-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2-methoxyethylamino)-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-methoxyethylamino)-6-methylpyrimidin-4-yl]amino]-3-(ethylsulfonylmethyl)cyclopentane-1,2-diol (PubChem CID 123526753) has the molecular formula C25H34N6O5S2 and a molecular weight of 562.72 g/mol. Its IUPAC name is 1-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2-methoxyethylamino)-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-methoxyethylamino)-6-methylpyrimidin-4-yl]amino]-3-(ethylsulfonylmethyl)cyclopentane-1,2-diol
• PubChem CID: 123526753
• Molecular Formula: C25H34N6O5S2
• Molecular Weight: 562.72 g/mol
• Exact Mass: 562.20
• IUPAC Name: 1-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2-methoxyethylamino)-6-methylpyrimidin-4-yl]amino]-3-(ethylsulfonylmethyl)cyclopentane-1,2-diol
• SMILES: CCS(=O)(=O)CC1CCC(O)(Nc2nc(NCCOC)nc(C)c2-c2nc3c(C4CC4)nccc3s2)C1O
• InChI: InChI=1S/C25H34N6O5S2/c1-4-38(34,35)13-16-7-9-25(33,21(16)32)31-22-18(14(2)28-24(30-22)27-11-12-36-3)23-29-20-17(37-23)8-10-26-19(20)15-5-6-15/h8,10,15-16,21,32-33H,4-7,9,11-13H2,1-3H3,(H2,27,28,30,31)
• InChIKey: ZSMCOPQMBHSSAG-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 159.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.72
LogP ≤ 5	2.70
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-methoxyethylamino)-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-methoxyethylamino)-6-methylpyrimidin-4-yl]amino]-3-(ethylsulfonylmethyl)cyclopentane-1,2-diol (CID 123526753) is 1-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2-methoxyethylamino)-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-methoxyethylamino)-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-methoxyethylamino)-6-methylpyrimidin-4-yl]amino]-3-(ethylsulfonylmethyl)cyclopentane-1,2-diol is CCS(=O)(=O)CC1CCC(O)(Nc2nc(NCCOC)nc(C)c2-c2nc3c(C4CC4)nccc3s2)C1O.

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

The InChIKey is ZSMCOPQMBHSSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O5S2/c1-4-38(34,35)13-16-7-9-25(33,21(16)32)31-22-18(14(2)28-24(30-22)27-11-12-36-3)23-29-20-17(37-23)8-10-26-19(20)15-5-6-15/h8,10,15-16,21,32-33H,4-7,9,11-13H2,1-3H3,(H2,27,28,30,31).

What are the key properties of 1-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2-methoxyethylamino)-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-methoxyethylamino)-6-methylpyrimidin-4-yl]amino]-3-(ethylsulfonylmethyl)cyclopentane-1,2-diol has a molecular weight of 562.72 g/mol, XLogP of 2.70, 11 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-methoxyethylamino)-6-methylpyrimidin-4-yl]amino]-3-(ethylsulfonylmethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 123526753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).