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

C27H31N5O7S — CID 91227729

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

1-[[5-(1,3-benzothiazol-2-yl)-2-[[(3,5-dimethoxyphenyl)-dihydroxymethyl]amino]-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 91227729) has the molecular formula C27H31N5O7S and a molecular weight of 569.64 g/mol. Its IUPAC name is 1-[[5-(1,3-benzothiazol-2-yl)-2-[[(3,5-dimethoxyphenyl)-dihydroxymethyl]amino]-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: 1-[[5-(1,3-benzothiazol-2-yl)-2-[[(3,5-dimethoxyphenyl)-dihydroxymethyl]amino]-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
• PubChem CID: 91227729
• Molecular Formula: C27H31N5O7S
• Molecular Weight: 569.64 g/mol
• Exact Mass: 569.19
• IUPAC Name: 1-[[5-(1,3-benzothiazol-2-yl)-2-[[(3,5-dimethoxyphenyl)-dihydroxymethyl]amino]-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
• SMILES: COc1cc(OC)cc(C(O)(O)Nc2nc(C)c(-c3nc4ccccc4s3)c(NC3(O)CCC(CO)C3O)n2)c1
• InChI: InChI=1S/C27H31N5O7S/c1-14-21(24-29-19-6-4-5-7-20(19)40-24)23(31-26(35)9-8-15(13-33)22(26)34)30-25(28-14)32-27(36,37)16-10-17(38-2)12-18(11-16)39-3/h4-7,10-12,15,22,33-37H,8-9,13H2,1-3H3,(H2,28,30,31,32)
• InChIKey: NIAXDMZYHZGPQE-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 182.34 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	569.64
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

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-[[(3,5-dimethoxyphenyl)-dihydroxymethyl]amino]-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol?

The IUPAC name of 1-[[5-(1,3-benzothiazol-2-yl)-2-[[(3,5-dimethoxyphenyl)-dihydroxymethyl]amino]-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol (CID 91227729) is 1-[[5-(1,3-benzothiazol-2-yl)-2-[[(3,5-dimethoxyphenyl)-dihydroxymethyl]amino]-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-[[(3,5-dimethoxyphenyl)-dihydroxymethyl]amino]-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol?

The canonical SMILES for 1-[[5-(1,3-benzothiazol-2-yl)-2-[[(3,5-dimethoxyphenyl)-dihydroxymethyl]amino]-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol is COc1cc(OC)cc(C(O)(O)Nc2nc(C)c(-c3nc4ccccc4s3)c(NC3(O)CCC(CO)C3O)n2)c1.

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

The InChIKey is NIAXDMZYHZGPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O7S/c1-14-21(24-29-19-6-4-5-7-20(19)40-24)23(31-26(35)9-8-15(13-33)22(26)34)30-25(28-14)32-27(36,37)16-10-17(38-2)12-18(11-16)39-3/h4-7,10-12,15,22,33-37H,8-9,13H2,1-3H3,(H2,28,30,31,32).

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

1-[[5-(1,3-benzothiazol-2-yl)-2-[[(3,5-dimethoxyphenyl)-dihydroxymethyl]amino]-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 569.64 g/mol, XLogP of 2.15, 9 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-(1,3-benzothiazol-2-yl)-2-[[(3,5-dimethoxyphenyl)-dihydroxymethyl]amino]-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 91227729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).