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

C27H32N6O3S — CID 91582715

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

5-(hydroxymethyl)-2-methoxy-2-[[6-methyl-2-[1-(4-methylphenyl)ethylamino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentan-1-ol (PubChem CID 91582715) has the molecular formula C27H32N6O3S and a molecular weight of 520.66 g/mol. Its IUPAC name is 5-(hydroxymethyl)-2-methoxy-2-[[6-methyl-2-[1-(4-methylphenyl)ethylamino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentan-1-ol.

Molecular Properties

• Compound Name: 5-(hydroxymethyl)-2-methoxy-2-[[6-methyl-2-[1-(4-methylphenyl)ethylamino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentan-1-ol
• PubChem CID: 91582715
• Molecular Formula: C27H32N6O3S
• Molecular Weight: 520.66 g/mol
• Exact Mass: 520.23
• IUPAC Name: 5-(hydroxymethyl)-2-methoxy-2-[[6-methyl-2-[1-(4-methylphenyl)ethylamino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentan-1-ol
• SMILES: COC1(Nc2nc(NC(C)c3ccc(C)cc3)nc(C)c2-c2nc3cnccc3s2)CCC(CO)C1O
• InChI: InChI=1S/C27H32N6O3S/c1-15-5-7-18(8-6-15)16(2)29-26-30-17(3)22(25-31-20-13-28-12-10-21(20)37-25)24(32-26)33-27(36-4)11-9-19(14-34)23(27)35/h5-8,10,12-13,16,19,23,34-35H,9,11,14H2,1-4H3,(H2,29,30,32,33)
• InChIKey: PUUSPAUIJDBKKB-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 125.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.66
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	4
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 5-(hydroxymethyl)-2-methoxy-2-[[6-methyl-2-[1-(4-methylphenyl)ethylamino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentan-1-ol?

The IUPAC name of 5-(hydroxymethyl)-2-methoxy-2-[[6-methyl-2-[1-(4-methylphenyl)ethylamino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentan-1-ol (CID 91582715) is 5-(hydroxymethyl)-2-methoxy-2-[[6-methyl-2-[1-(4-methylphenyl)ethylamino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentan-1-ol.

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

The canonical SMILES for 5-(hydroxymethyl)-2-methoxy-2-[[6-methyl-2-[1-(4-methylphenyl)ethylamino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentan-1-ol is COC1(Nc2nc(NC(C)c3ccc(C)cc3)nc(C)c2-c2nc3cnccc3s2)CCC(CO)C1O.

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

The InChIKey is PUUSPAUIJDBKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O3S/c1-15-5-7-18(8-6-15)16(2)29-26-30-17(3)22(25-31-20-13-28-12-10-21(20)37-25)24(32-26)33-27(36-4)11-9-19(14-34)23(27)35/h5-8,10,12-13,16,19,23,34-35H,9,11,14H2,1-4H3,(H2,29,30,32,33).

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

5-(hydroxymethyl)-2-methoxy-2-[[6-methyl-2-[1-(4-methylphenyl)ethylamino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentan-1-ol has a molecular weight of 520.66 g/mol, XLogP of 4.46, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(hydroxymethyl)-2-methoxy-2-[[6-methyl-2-[1-(4-methylphenyl)ethylamino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentan-1-ol is sourced from PubChem (CID 91582715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).