3-(hydroxymethyl)-1-[[2-[(2-hydroxy-2-phenylethyl)amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentan-1-ol

C25H28N6O3S — CID 91509786

About 3-(hydroxymethyl)-1-[[2-[(2-hydroxy-2-phenylethyl)amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentan-1-ol

3-(hydroxymethyl)-1-[[2-[(2-hydroxy-2-phenylethyl)amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentan-1-ol (PubChem CID 91509786) has the molecular formula C25H28N6O3S and a molecular weight of 492.61 g/mol. Its IUPAC name is 3-(hydroxymethyl)-1-[[2-[(2-hydroxy-2-phenylethyl)amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentan-1-ol.

Molecular Properties

• Compound Name: 3-(hydroxymethyl)-1-[[2-[(2-hydroxy-2-phenylethyl)amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentan-1-ol
• PubChem CID: 91509786
• Molecular Formula: C25H28N6O3S
• Molecular Weight: 492.61 g/mol
• Exact Mass: 492.19
• IUPAC Name: 3-(hydroxymethyl)-1-[[2-[(2-hydroxy-2-phenylethyl)amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentan-1-ol
• SMILES: Cc1nc(NCC(O)c2ccccc2)nc(NC2(O)CCC(CO)C2)c1-c1nc2cnccc2s1
• InChI: InChI=1S/C25H28N6O3S/c1-15-21(23-29-18-12-26-10-8-20(18)35-23)22(31-25(34)9-7-16(11-25)14-32)30-24(28-15)27-13-19(33)17-5-3-2-4-6-17/h2-6,8,10,12,16,19,32-34H,7,9,11,13-14H2,1H3,(H2,27,28,30,31)
• InChIKey: PHECCXIARYSKAM-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 136.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.61
LogP ≤ 5	3.50
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 3-(hydroxymethyl)-1-[[2-[(2-hydroxy-2-phenylethyl)amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentan-1-ol?

The IUPAC name of 3-(hydroxymethyl)-1-[[2-[(2-hydroxy-2-phenylethyl)amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentan-1-ol (CID 91509786) is 3-(hydroxymethyl)-1-[[2-[(2-hydroxy-2-phenylethyl)amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentan-1-ol.

What is the SMILES notation for 3-(hydroxymethyl)-1-[[2-[(2-hydroxy-2-phenylethyl)amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentan-1-ol?

The canonical SMILES for 3-(hydroxymethyl)-1-[[2-[(2-hydroxy-2-phenylethyl)amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentan-1-ol is Cc1nc(NCC(O)c2ccccc2)nc(NC2(O)CCC(CO)C2)c1-c1nc2cnccc2s1.

What is the InChIKey of 3-(hydroxymethyl)-1-[[2-[(2-hydroxy-2-phenylethyl)amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentan-1-ol?

The InChIKey is PHECCXIARYSKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3S/c1-15-21(23-29-18-12-26-10-8-20(18)35-23)22(31-25(34)9-7-16(11-25)14-32)30-24(28-15)27-13-19(33)17-5-3-2-4-6-17/h2-6,8,10,12,16,19,32-34H,7,9,11,13-14H2,1H3,(H2,27,28,30,31).

What are the key properties of 3-(hydroxymethyl)-1-[[2-[(2-hydroxy-2-phenylethyl)amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentan-1-ol?

3-(hydroxymethyl)-1-[[2-[(2-hydroxy-2-phenylethyl)amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentan-1-ol has a molecular weight of 492.61 g/mol, XLogP of 3.50, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(hydroxymethyl)-1-[[2-[(2-hydroxy-2-phenylethyl)amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentan-1-ol is sourced from PubChem (CID 91509786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).