[4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2-propan-2-yloxyethylamino)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol

C25H35N5O2S — CID 91209010

About [4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2-propan-2-yloxyethylamino)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol

[4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2-propan-2-yloxyethylamino)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol (PubChem CID 91209010) has the molecular formula C25H35N5O2S and a molecular weight of 469.66 g/mol. Its IUPAC name is [4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2-propan-2-yloxyethylamino)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol.

Molecular Properties

• Compound Name: [4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2-propan-2-yloxyethylamino)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol
• PubChem CID: 91209010
• Molecular Formula: C25H35N5O2S
• Molecular Weight: 469.66 g/mol
• Exact Mass: 469.25
• IUPAC Name: [4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2-propan-2-yloxyethylamino)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol
• SMILES: Cc1nc(NCCOC(C)C)nc(NC2CC(CO)C(C)C2C)c1-c1nc2ccccc2s1
• InChI: InChI=1S/C25H35N5O2S/c1-14(2)32-11-10-26-25-27-17(5)22(24-29-19-8-6-7-9-21(19)33-24)23(30-25)28-20-12-18(13-31)15(3)16(20)4/h6-9,14-16,18,20,31H,10-13H2,1-5H3,(H2,26,27,28,30)
• InChIKey: WOYJRCSYXCIFPP-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 92.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.66
LogP ≤ 5	4.96
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 [4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2-propan-2-yloxyethylamino)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol?

The IUPAC name of [4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2-propan-2-yloxyethylamino)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol (CID 91209010) is [4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2-propan-2-yloxyethylamino)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol.

What is the SMILES notation for [4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2-propan-2-yloxyethylamino)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol?

The canonical SMILES for [4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2-propan-2-yloxyethylamino)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol is Cc1nc(NCCOC(C)C)nc(NC2CC(CO)C(C)C2C)c1-c1nc2ccccc2s1.

What is the InChIKey of [4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2-propan-2-yloxyethylamino)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol?

The InChIKey is WOYJRCSYXCIFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O2S/c1-14(2)32-11-10-26-25-27-17(5)22(24-29-19-8-6-7-9-21(19)33-24)23(30-25)28-20-12-18(13-31)15(3)16(20)4/h6-9,14-16,18,20,31H,10-13H2,1-5H3,(H2,26,27,28,30).

What are the key properties of [4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2-propan-2-yloxyethylamino)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol?

[4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2-propan-2-yloxyethylamino)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol has a molecular weight of 469.66 g/mol, XLogP of 4.96, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2-propan-2-yloxyethylamino)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol is sourced from PubChem (CID 91209010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).