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

C22H29N5O5S — CID 91125725

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

1-[[5-(1,3-benzothiazol-2-yl)-2-[(2-hydroxy-3-methoxypropyl)amino]-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 91125725) has the molecular formula C22H29N5O5S and a molecular weight of 475.57 g/mol. Its IUPAC name is 1-[[5-(1,3-benzothiazol-2-yl)-2-[(2-hydroxy-3-methoxypropyl)amino]-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: 1-[[5-(1,3-benzothiazol-2-yl)-2-[(2-hydroxy-3-methoxypropyl)amino]-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
• PubChem CID: 91125725
• Molecular Formula: C22H29N5O5S
• Molecular Weight: 475.57 g/mol
• Exact Mass: 475.19
• IUPAC Name: 1-[[5-(1,3-benzothiazol-2-yl)-2-[(2-hydroxy-3-methoxypropyl)amino]-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
• SMILES: COCC(O)CNc1nc(C)c(-c2nc3ccccc3s2)c(NC2(O)CCC(CO)C2O)n1
• InChI: InChI=1S/C22H29N5O5S/c1-12-17(20-25-15-5-3-4-6-16(15)33-20)19(26-21(24-12)23-9-14(29)11-32-2)27-22(31)8-7-13(10-28)18(22)30/h3-6,13-14,18,28-31H,7-11H2,1-2H3,(H2,23,24,26,27)
• InChIKey: HZXNMDGKKGBYRH-UHFFFAOYSA-N
• XLogP: 1.34
• TPSA: 152.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	475.57
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	6
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-hydroxy-3-methoxypropyl)amino]-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol?

The IUPAC name of 1-[[5-(1,3-benzothiazol-2-yl)-2-[(2-hydroxy-3-methoxypropyl)amino]-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol (CID 91125725) is 1-[[5-(1,3-benzothiazol-2-yl)-2-[(2-hydroxy-3-methoxypropyl)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-[(2-hydroxy-3-methoxypropyl)amino]-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol?

The canonical SMILES for 1-[[5-(1,3-benzothiazol-2-yl)-2-[(2-hydroxy-3-methoxypropyl)amino]-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol is COCC(O)CNc1nc(C)c(-c2nc3ccccc3s2)c(NC2(O)CCC(CO)C2O)n1.

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

The InChIKey is HZXNMDGKKGBYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O5S/c1-12-17(20-25-15-5-3-4-6-16(15)33-20)19(26-21(24-12)23-9-14(29)11-32-2)27-22(31)8-7-13(10-28)18(22)30/h3-6,13-14,18,28-31H,7-11H2,1-2H3,(H2,23,24,26,27).

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

1-[[5-(1,3-benzothiazol-2-yl)-2-[(2-hydroxy-3-methoxypropyl)amino]-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 475.57 g/mol, XLogP of 1.34, 9 rotatable bonds, 6 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-hydroxy-3-methoxypropyl)amino]-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 91125725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).