[(1S,2S,3R)-4-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(2-propoxyethylamino)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol

C24H32ClN5O2S — CID 88872409

About [(1S,2S,3R)-4-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(2-propoxyethylamino)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol

[(1S,2S,3R)-4-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(2-propoxyethylamino)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol (PubChem CID 88872409) has the molecular formula C24H32ClN5O2S and a molecular weight of 490.07 g/mol. Its IUPAC name is [(1S,2S,3R)-4-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(2-propoxyethylamino)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol.

Molecular Properties

• Compound Name: [(1S,2S,3R)-4-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(2-propoxyethylamino)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol
• PubChem CID: 88872409
• Molecular Formula: C24H32ClN5O2S
• Molecular Weight: 490.07 g/mol
• Exact Mass: 489.20
• IUPAC Name: [(1S,2S,3R)-4-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(2-propoxyethylamino)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol
• SMILES: CCCOCCNc1nc(Cl)c(-c2nc3ccccc3s2)c(NC2C[C@H](CO)[C@@H](C)[C@H]2C)n1
• InChI: InChI=1S/C24H32ClN5O2S/c1-4-10-32-11-9-26-24-29-21(25)20(23-28-17-7-5-6-8-19(17)33-23)22(30-24)27-18-12-16(13-31)14(2)15(18)3/h5-8,14-16,18,31H,4,9-13H2,1-3H3,(H2,26,27,29,30)/t14-,15+,16+,18?/m0/s1
• InChIKey: MJYVENWFYFGHTI-AGLYMACPSA-N
• XLogP: 5.31
• TPSA: 92.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.07
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R)-4-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(2-propoxyethylamino)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol?

The IUPAC name of [(1S,2S,3R)-4-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(2-propoxyethylamino)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol (CID 88872409) is [(1S,2S,3R)-4-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(2-propoxyethylamino)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol.

What is the SMILES notation for [(1S,2S,3R)-4-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(2-propoxyethylamino)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol?

The canonical SMILES for [(1S,2S,3R)-4-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(2-propoxyethylamino)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol is CCCOCCNc1nc(Cl)c(-c2nc3ccccc3s2)c(NC2C[C@H](CO)[C@@H](C)[C@H]2C)n1.

What is the InChIKey of [(1S,2S,3R)-4-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(2-propoxyethylamino)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol?

The InChIKey is MJYVENWFYFGHTI-AGLYMACPSA-N. The full InChI is InChI=1S/C24H32ClN5O2S/c1-4-10-32-11-9-26-24-29-21(25)20(23-28-17-7-5-6-8-19(17)33-23)22(30-24)27-18-12-16(13-31)14(2)15(18)3/h5-8,14-16,18,31H,4,9-13H2,1-3H3,(H2,26,27,29,30)/t14-,15+,16+,18?/m0/s1.

What are the key properties of [(1S,2S,3R)-4-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(2-propoxyethylamino)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol?

[(1S,2S,3R)-4-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(2-propoxyethylamino)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol has a molecular weight of 490.07 g/mol, XLogP of 5.31, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R)-4-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(2-propoxyethylamino)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol is sourced from PubChem (CID 88872409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).