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

C23H24N6O3S — CID 90766082

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

1-[[2-anilino-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 90766082) has the molecular formula C23H24N6O3S and a molecular weight of 464.55 g/mol. Its IUPAC name is 1-[[2-anilino-6-methyl-5-([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-anilino-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
• PubChem CID: 90766082
• Molecular Formula: C23H24N6O3S
• Molecular Weight: 464.55 g/mol
• Exact Mass: 464.16
• IUPAC Name: 1-[[2-anilino-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
• SMILES: Cc1nc(Nc2ccccc2)nc(NC2(O)CCC(CO)C2O)c1-c1nc2cnccc2s1
• InChI: InChI=1S/C23H24N6O3S/c1-13-18(21-27-16-11-24-10-8-17(16)33-21)20(29-23(32)9-7-14(12-30)19(23)31)28-22(25-13)26-15-5-3-2-4-6-15/h2-6,8,10-11,14,19,30-32H,7,9,12H2,1H3,(H2,25,26,28,29)
• InChIKey: ZPXHPTOPOBURRG-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 136.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.55
LogP ≤ 5	3.06
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'}

Frequently Asked Questions

What is the IUPAC name of 1-[[2-anilino-6-methyl-5-([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-anilino-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol (CID 90766082) is 1-[[2-anilino-6-methyl-5-([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-anilino-6-methyl-5-([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-anilino-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol is Cc1nc(Nc2ccccc2)nc(NC2(O)CCC(CO)C2O)c1-c1nc2cnccc2s1.

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

The InChIKey is ZPXHPTOPOBURRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O3S/c1-13-18(21-27-16-11-24-10-8-17(16)33-21)20(29-23(32)9-7-14(12-30)19(23)31)28-22(25-13)26-15-5-3-2-4-6-15/h2-6,8,10-11,14,19,30-32H,7,9,12H2,1H3,(H2,25,26,28,29).

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

1-[[2-anilino-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 464.55 g/mol, XLogP of 3.06, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-anilino-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 90766082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).