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

C25H28N6O3S — CID 91347096

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

1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(1-pyridin-2-ylethylamino)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 91347096) has the molecular formula C25H28N6O3S and a molecular weight of 492.61 g/mol. Its IUPAC name is 1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(1-pyridin-2-ylethylamino)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: 1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(1-pyridin-2-ylethylamino)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
• PubChem CID: 91347096
• Molecular Formula: C25H28N6O3S
• Molecular Weight: 492.61 g/mol
• Exact Mass: 492.19
• IUPAC Name: 1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(1-pyridin-2-ylethylamino)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
• SMILES: Cc1nc(NC(C)c2ccccn2)nc(NC2(O)CCC(CO)C2O)c1-c1nc2ccccc2s1
• InChI: InChI=1S/C25H28N6O3S/c1-14(17-7-5-6-12-26-17)27-24-28-15(2)20(23-29-18-8-3-4-9-19(18)35-23)22(30-24)31-25(34)11-10-16(13-32)21(25)33/h3-9,12,14,16,21,32-34H,10-11,13H2,1-2H3,(H2,27,28,30,31)
• InChIKey: NMLMFWDJZMVRFL-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 136.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.61
LogP ≤ 5	3.49
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-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(1-pyridin-2-ylethylamino)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol?

The IUPAC name of 1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(1-pyridin-2-ylethylamino)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol (CID 91347096) is 1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(1-pyridin-2-ylethylamino)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol.

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

The canonical SMILES for 1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(1-pyridin-2-ylethylamino)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol is Cc1nc(NC(C)c2ccccn2)nc(NC2(O)CCC(CO)C2O)c1-c1nc2ccccc2s1.

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

The InChIKey is NMLMFWDJZMVRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3S/c1-14(17-7-5-6-12-26-17)27-24-28-15(2)20(23-29-18-8-3-4-9-19(18)35-23)22(30-24)31-25(34)11-10-16(13-32)21(25)33/h3-9,12,14,16,21,32-34H,10-11,13H2,1-2H3,(H2,27,28,30,31).

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

1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(1-pyridin-2-ylethylamino)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 492.61 g/mol, XLogP of 3.49, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(1-pyridin-2-ylethylamino)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 91347096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).