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

C23H30N6O4S — CID 123506925

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

3-(hydroxymethyl)-1-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(oxan-3-ylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol (PubChem CID 123506925) has the molecular formula C23H30N6O4S and a molecular weight of 486.60 g/mol. Its IUPAC name is 3-(hydroxymethyl)-1-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(oxan-3-ylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: 3-(hydroxymethyl)-1-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(oxan-3-ylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
• PubChem CID: 123506925
• Molecular Formula: C23H30N6O4S
• Molecular Weight: 486.60 g/mol
• Exact Mass: 486.20
• IUPAC Name: 3-(hydroxymethyl)-1-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(oxan-3-ylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
• SMILES: Cc1nc(NC2CCCOC2)nc(NC2(O)CCC(CO)C2O)c1-c1nc2c(C)nccc2s1
• InChI: InChI=1S/C23H30N6O4S/c1-12-17(21-27-18-13(2)24-8-6-16(18)34-21)20(29-23(32)7-5-14(10-30)19(23)31)28-22(25-12)26-15-4-3-9-33-11-15/h6,8,14-15,19,30-32H,3-5,7,9-11H2,1-2H3,(H2,25,26,28,29)
• InChIKey: HPONCAUEXUDREA-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 145.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.60
LogP ≤ 5	2.22
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 3-(hydroxymethyl)-1-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(oxan-3-ylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?

The IUPAC name of 3-(hydroxymethyl)-1-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(oxan-3-ylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol (CID 123506925) is 3-(hydroxymethyl)-1-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(oxan-3-ylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol.

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

The canonical SMILES for 3-(hydroxymethyl)-1-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(oxan-3-ylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol is Cc1nc(NC2CCCOC2)nc(NC2(O)CCC(CO)C2O)c1-c1nc2c(C)nccc2s1.

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

The InChIKey is HPONCAUEXUDREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O4S/c1-12-17(21-27-18-13(2)24-8-6-16(18)34-21)20(29-23(32)7-5-14(10-30)19(23)31)28-22(25-12)26-15-4-3-9-33-11-15/h6,8,14-15,19,30-32H,3-5,7,9-11H2,1-2H3,(H2,25,26,28,29).

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

3-(hydroxymethyl)-1-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(oxan-3-ylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol has a molecular weight of 486.60 g/mol, XLogP of 2.22, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(hydroxymethyl)-1-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(oxan-3-ylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol is sourced from PubChem (CID 123506925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).