1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-3-[(2-methoxyethylamino)methyl]cyclopentane-1,2-diol

C23H29F3N6O3S — CID 90693070

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

1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-3-[(2-methoxyethylamino)methyl]cyclopentane-1,2-diol (PubChem CID 90693070) has the molecular formula C23H29F3N6O3S and a molecular weight of 526.59 g/mol. Its IUPAC name is 1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-3-[(2-methoxyethylamino)methyl]cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: 1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-3-[(2-methoxyethylamino)methyl]cyclopentane-1,2-diol
• PubChem CID: 90693070
• Molecular Formula: C23H29F3N6O3S
• Molecular Weight: 526.59 g/mol
• Exact Mass: 526.20
• IUPAC Name: 1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-3-[(2-methoxyethylamino)methyl]cyclopentane-1,2-diol
• SMILES: COCCNCC1CCC(O)(Nc2nc(NCC(F)(F)F)nc(C)c2-c2nc3ccccc3s2)C1O
• InChI: InChI=1S/C23H29F3N6O3S/c1-13-17(20-30-15-5-3-4-6-16(15)36-20)19(31-21(29-13)28-12-23(24,25)26)32-22(34)8-7-14(18(22)33)11-27-9-10-35-2/h3-6,14,18,27,33-34H,7-12H2,1-2H3,(H2,28,29,31,32)
• InChIKey: CGTSFWBGEFZQOM-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 124.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.59
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-3-[(2-methoxyethylamino)methyl]cyclopentane-1,2-diol?

The IUPAC name of 1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-3-[(2-methoxyethylamino)methyl]cyclopentane-1,2-diol (CID 90693070) is 1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-3-[(2-methoxyethylamino)methyl]cyclopentane-1,2-diol.

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

The canonical SMILES for 1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-3-[(2-methoxyethylamino)methyl]cyclopentane-1,2-diol is COCCNCC1CCC(O)(Nc2nc(NCC(F)(F)F)nc(C)c2-c2nc3ccccc3s2)C1O.

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

The InChIKey is CGTSFWBGEFZQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N6O3S/c1-13-17(20-30-15-5-3-4-6-16(15)36-20)19(31-21(29-13)28-12-23(24,25)26)32-22(34)8-7-14(18(22)33)11-27-9-10-35-2/h3-6,14,18,27,33-34H,7-12H2,1-2H3,(H2,28,29,31,32).

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

1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-3-[(2-methoxyethylamino)methyl]cyclopentane-1,2-diol has a molecular weight of 526.59 g/mol, XLogP of 3.14, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-3-[(2-methoxyethylamino)methyl]cyclopentane-1,2-diol is sourced from PubChem (CID 90693070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).