1-[[5-(1,3-benzothiazol-2-yl)-2-(2,4-dimethoxyanilino)-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol

C26H29N5O5S — CID 90817928

About 1-[[5-(1,3-benzothiazol-2-yl)-2-(2,4-dimethoxyanilino)-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol

1-[[5-(1,3-benzothiazol-2-yl)-2-(2,4-dimethoxyanilino)-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 90817928) has the molecular formula C26H29N5O5S and a molecular weight of 523.62 g/mol. Its IUPAC name is 1-[[5-(1,3-benzothiazol-2-yl)-2-(2,4-dimethoxyanilino)-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: 1-[[5-(1,3-benzothiazol-2-yl)-2-(2,4-dimethoxyanilino)-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
• PubChem CID: 90817928
• Molecular Formula: C26H29N5O5S
• Molecular Weight: 523.62 g/mol
• Exact Mass: 523.19
• IUPAC Name: 1-[[5-(1,3-benzothiazol-2-yl)-2-(2,4-dimethoxyanilino)-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
• SMILES: COc1ccc(Nc2nc(C)c(-c3nc4ccccc4s3)c(NC3(O)CCC(CO)C3O)n2)c(OC)c1
• InChI: InChI=1S/C26H29N5O5S/c1-14-21(24-28-18-6-4-5-7-20(18)37-24)23(31-26(34)11-10-15(13-32)22(26)33)30-25(27-14)29-17-9-8-16(35-2)12-19(17)36-3/h4-9,12,15,22,32-34H,10-11,13H2,1-3H3,(H2,27,29,30,31)
• InChIKey: ZDOKSSNSKIAKFK-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 141.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.62
LogP ≤ 5	3.69
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 1-[[5-(1,3-benzothiazol-2-yl)-2-(2,4-dimethoxyanilino)-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol?

The IUPAC name of 1-[[5-(1,3-benzothiazol-2-yl)-2-(2,4-dimethoxyanilino)-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol (CID 90817928) is 1-[[5-(1,3-benzothiazol-2-yl)-2-(2,4-dimethoxyanilino)-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol.

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

The canonical SMILES for 1-[[5-(1,3-benzothiazol-2-yl)-2-(2,4-dimethoxyanilino)-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol is COc1ccc(Nc2nc(C)c(-c3nc4ccccc4s3)c(NC3(O)CCC(CO)C3O)n2)c(OC)c1.

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

The InChIKey is ZDOKSSNSKIAKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O5S/c1-14-21(24-28-18-6-4-5-7-20(18)37-24)23(31-26(34)11-10-15(13-32)22(26)33)30-25(27-14)29-17-9-8-16(35-2)12-19(17)36-3/h4-9,12,15,22,32-34H,10-11,13H2,1-3H3,(H2,27,29,30,31).

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

1-[[5-(1,3-benzothiazol-2-yl)-2-(2,4-dimethoxyanilino)-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 523.62 g/mol, XLogP of 3.69, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-(1,3-benzothiazol-2-yl)-2-(2,4-dimethoxyanilino)-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 90817928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).