3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]-5-[(1-hydroxyethylamino)methyl]cyclopentane-1,2-diol

C25H30N6O3S2 — CID 91614880

About 3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]-5-[(1-hydroxyethylamino)methyl]cyclopentane-1,2-diol

3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]-5-[(1-hydroxyethylamino)methyl]cyclopentane-1,2-diol (PubChem CID 91614880) has the molecular formula C25H30N6O3S2 and a molecular weight of 526.69 g/mol. Its IUPAC name is 3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]-5-[(1-hydroxyethylamino)methyl]cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: 3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]-5-[(1-hydroxyethylamino)methyl]cyclopentane-1,2-diol
• PubChem CID: 91614880
• Molecular Formula: C25H30N6O3S2
• Molecular Weight: 526.69 g/mol
• Exact Mass: 526.18
• IUPAC Name: 3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]-5-[(1-hydroxyethylamino)methyl]cyclopentane-1,2-diol
• SMILES: Cc1nc(NCc2cccs2)nc(NC2CC(CNC(C)O)C(O)C2O)c1-c1nc2ccccc2s1
• InChI: InChI=1S/C25H30N6O3S2/c1-13-20(24-30-17-7-3-4-8-19(17)36-24)23(31-25(28-13)27-12-16-6-5-9-35-16)29-18-10-15(11-26-14(2)32)21(33)22(18)34/h3-9,14-15,18,21-22,26,32-34H,10-12H2,1-2H3,(H2,27,28,29,31)
• InChIKey: KZHBDAKDTFVALC-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 135.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	526.69
LogP ≤ 5	3.19
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 3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]-5-[(1-hydroxyethylamino)methyl]cyclopentane-1,2-diol?

The IUPAC name of 3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]-5-[(1-hydroxyethylamino)methyl]cyclopentane-1,2-diol (CID 91614880) is 3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]-5-[(1-hydroxyethylamino)methyl]cyclopentane-1,2-diol.

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

The canonical SMILES for 3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]-5-[(1-hydroxyethylamino)methyl]cyclopentane-1,2-diol is Cc1nc(NCc2cccs2)nc(NC2CC(CNC(C)O)C(O)C2O)c1-c1nc2ccccc2s1.

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

The InChIKey is KZHBDAKDTFVALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O3S2/c1-13-20(24-30-17-7-3-4-8-19(17)36-24)23(31-25(28-13)27-12-16-6-5-9-35-16)29-18-10-15(11-26-14(2)32)21(33)22(18)34/h3-9,14-15,18,21-22,26,32-34H,10-12H2,1-2H3,(H2,27,28,29,31).

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

3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]-5-[(1-hydroxyethylamino)methyl]cyclopentane-1,2-diol has a molecular weight of 526.69 g/mol, XLogP of 3.19, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]-5-[(1-hydroxyethylamino)methyl]cyclopentane-1,2-diol is sourced from PubChem (CID 91614880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).