5-[[5-(1,3-benzothiazol-2-yl)-2-(hexylamino)-6-methylpyrimidin-4-yl]amino]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.01,3]nonan-2-ol

C27H35N5O3S — CID 90829582

About 5-[[5-(1,3-benzothiazol-2-yl)-2-(hexylamino)-6-methylpyrimidin-4-yl]amino]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.01,3]nonan-2-ol

5-[[5-(1,3-benzothiazol-2-yl)-2-(hexylamino)-6-methylpyrimidin-4-yl]amino]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.01,3]nonan-2-ol (PubChem CID 90829582) has the molecular formula C27H35N5O3S and a molecular weight of 509.68 g/mol. Its IUPAC name is 5-[[5-(1,3-benzothiazol-2-yl)-2-(hexylamino)-6-methylpyrimidin-4-yl]amino]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.01,3]nonan-2-ol.

Molecular Properties

• Compound Name: 5-[[5-(1,3-benzothiazol-2-yl)-2-(hexylamino)-6-methylpyrimidin-4-yl]amino]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.01,3]nonan-2-ol
• PubChem CID: 90829582
• Molecular Formula: C27H35N5O3S
• Molecular Weight: 509.68 g/mol
• Exact Mass: 509.25
• IUPAC Name: 5-[[5-(1,3-benzothiazol-2-yl)-2-(hexylamino)-6-methylpyrimidin-4-yl]amino]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.01,3]nonan-2-ol
• SMILES: CCCCCCNc1nc(C)c(-c2nc3ccccc3s2)c(NC2CC3C(O)C34OC(C)(C)OC24)n1
• InChI: InChI=1S/C27H35N5O3S/c1-5-6-7-10-13-28-25-29-15(2)20(24-31-17-11-8-9-12-19(17)36-24)23(32-25)30-18-14-16-21(33)27(16)22(18)34-26(3,4)35-27/h8-9,11-12,16,18,21-22,33H,5-7,10,13-14H2,1-4H3,(H2,28,29,30,32)
• InChIKey: LODMJSUYBGTGHZ-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 101.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.68
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(1,3-benzothiazol-2-yl)-2-(hexylamino)-6-methylpyrimidin-4-yl]amino]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.01,3]nonan-2-ol?

The IUPAC name of 5-[[5-(1,3-benzothiazol-2-yl)-2-(hexylamino)-6-methylpyrimidin-4-yl]amino]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.01,3]nonan-2-ol (CID 90829582) is 5-[[5-(1,3-benzothiazol-2-yl)-2-(hexylamino)-6-methylpyrimidin-4-yl]amino]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.01,3]nonan-2-ol.

What is the SMILES notation for 5-[[5-(1,3-benzothiazol-2-yl)-2-(hexylamino)-6-methylpyrimidin-4-yl]amino]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.01,3]nonan-2-ol?

The canonical SMILES for 5-[[5-(1,3-benzothiazol-2-yl)-2-(hexylamino)-6-methylpyrimidin-4-yl]amino]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.01,3]nonan-2-ol is CCCCCCNc1nc(C)c(-c2nc3ccccc3s2)c(NC2CC3C(O)C34OC(C)(C)OC24)n1.

What is the InChIKey of 5-[[5-(1,3-benzothiazol-2-yl)-2-(hexylamino)-6-methylpyrimidin-4-yl]amino]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.01,3]nonan-2-ol?

The InChIKey is LODMJSUYBGTGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O3S/c1-5-6-7-10-13-28-25-29-15(2)20(24-31-17-11-8-9-12-19(17)36-24)23(32-25)30-18-14-16-21(33)27(16)22(18)34-26(3,4)35-27/h8-9,11-12,16,18,21-22,33H,5-7,10,13-14H2,1-4H3,(H2,28,29,30,32).

What are the key properties of 5-[[5-(1,3-benzothiazol-2-yl)-2-(hexylamino)-6-methylpyrimidin-4-yl]amino]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.01,3]nonan-2-ol?

5-[[5-(1,3-benzothiazol-2-yl)-2-(hexylamino)-6-methylpyrimidin-4-yl]amino]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.01,3]nonan-2-ol has a molecular weight of 509.68 g/mol, XLogP of 5.12, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-(1,3-benzothiazol-2-yl)-2-(hexylamino)-6-methylpyrimidin-4-yl]amino]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.01,3]nonan-2-ol is sourced from PubChem (CID 90829582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).