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

C26H27N5O5S — CID 143946761

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

(1R,2R,3R)-1-[[2-(1,3-benzodioxol-5-ylmethylamino)-5-(1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 143946761) has the molecular formula C26H27N5O5S and a molecular weight of 521.60 g/mol. Its IUPAC name is (1R,2R,3R)-1-[[2-(1,3-benzodioxol-5-ylmethylamino)-5-(1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: (1R,2R,3R)-1-[[2-(1,3-benzodioxol-5-ylmethylamino)-5-(1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
• PubChem CID: 143946761
• Molecular Formula: C26H27N5O5S
• Molecular Weight: 521.60 g/mol
• Exact Mass: 521.17
• IUPAC Name: (1R,2R,3R)-1-[[2-(1,3-benzodioxol-5-ylmethylamino)-5-(1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
• SMILES: Cc1nc(NCc2ccc3c(c2)OCO3)nc(N[C@@]2(O)CC[C@H](CO)[C@H]2O)c1-c1nc2ccccc2s1
• InChI: InChI=1S/C26H27N5O5S/c1-14-21(24-29-17-4-2-3-5-20(17)37-24)23(31-26(34)9-8-16(12-32)22(26)33)30-25(28-14)27-11-15-6-7-18-19(10-15)36-13-35-18/h2-7,10,16,22,32-34H,8-9,11-13H2,1H3,(H2,27,28,30,31)/t16-,22-,26-/m1/s1
• InChIKey: XNQPQDWQGAZRBW-DPJCOKGPSA-N
• XLogP: 3.27
• TPSA: 141.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.60
LogP ≤ 5	3.27
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 (1R,2R,3R)-1-[[2-(1,3-benzodioxol-5-ylmethylamino)-5-(1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol?

The IUPAC name of (1R,2R,3R)-1-[[2-(1,3-benzodioxol-5-ylmethylamino)-5-(1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol (CID 143946761) is (1R,2R,3R)-1-[[2-(1,3-benzodioxol-5-ylmethylamino)-5-(1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol.

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

The canonical SMILES for (1R,2R,3R)-1-[[2-(1,3-benzodioxol-5-ylmethylamino)-5-(1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol is Cc1nc(NCc2ccc3c(c2)OCO3)nc(N[C@@]2(O)CC[C@H](CO)[C@H]2O)c1-c1nc2ccccc2s1.

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

The InChIKey is XNQPQDWQGAZRBW-DPJCOKGPSA-N. The full InChI is InChI=1S/C26H27N5O5S/c1-14-21(24-29-17-4-2-3-5-20(17)37-24)23(31-26(34)9-8-16(12-32)22(26)33)30-25(28-14)27-11-15-6-7-18-19(10-15)36-13-35-18/h2-7,10,16,22,32-34H,8-9,11-13H2,1H3,(H2,27,28,30,31)/t16-,22-,26-/m1/s1.

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

(1R,2R,3R)-1-[[2-(1,3-benzodioxol-5-ylmethylamino)-5-(1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 521.60 g/mol, XLogP of 3.27, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3R)-1-[[2-(1,3-benzodioxol-5-ylmethylamino)-5-(1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 143946761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).