4-[[4-[[5-(3-aminopyrrolidin-1-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-6-benzylpyrimidin-2-yl]amino]cyclohexan-1-ol

C27H32N8OS — CID 123765560

About 4-[[4-[[5-(3-aminopyrrolidin-1-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-6-benzylpyrimidin-2-yl]amino]cyclohexan-1-ol

4-[[4-[[5-(3-aminopyrrolidin-1-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-6-benzylpyrimidin-2-yl]amino]cyclohexan-1-ol (PubChem CID 123765560) has the molecular formula C27H32N8OS and a molecular weight of 516.68 g/mol. Its IUPAC name is 4-[[4-[[5-(3-aminopyrrolidin-1-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-6-benzylpyrimidin-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[[4-[[5-(3-aminopyrrolidin-1-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-6-benzylpyrimidin-2-yl]amino]cyclohexan-1-ol
• PubChem CID: 123765560
• Molecular Formula: C27H32N8OS
• Molecular Weight: 516.68 g/mol
• Exact Mass: 516.24
• IUPAC Name: 4-[[4-[[5-(3-aminopyrrolidin-1-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-6-benzylpyrimidin-2-yl]amino]cyclohexan-1-ol
• SMILES: NC1CCN(c2ccc3nc(Nc4cc(Cc5ccccc5)nc(NC5CCC(O)CC5)n4)sc3n2)C1
• InChI: InChI=1S/C27H32N8OS/c28-18-12-13-35(16-18)24-11-10-22-25(34-24)37-27(31-22)33-23-15-20(14-17-4-2-1-3-5-17)30-26(32-23)29-19-6-8-21(36)9-7-19/h1-5,10-11,15,18-19,21,36H,6-9,12-14,16,28H2,(H2,29,30,31,32,33)
• InChIKey: APRFDIBSKBLJFT-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 125.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.68
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[5-(3-aminopyrrolidin-1-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-6-benzylpyrimidin-2-yl]amino]cyclohexan-1-ol?

The IUPAC name of 4-[[4-[[5-(3-aminopyrrolidin-1-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-6-benzylpyrimidin-2-yl]amino]cyclohexan-1-ol (CID 123765560) is 4-[[4-[[5-(3-aminopyrrolidin-1-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-6-benzylpyrimidin-2-yl]amino]cyclohexan-1-ol.

What is the SMILES notation for 4-[[4-[[5-(3-aminopyrrolidin-1-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-6-benzylpyrimidin-2-yl]amino]cyclohexan-1-ol?

The canonical SMILES for 4-[[4-[[5-(3-aminopyrrolidin-1-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-6-benzylpyrimidin-2-yl]amino]cyclohexan-1-ol is NC1CCN(c2ccc3nc(Nc4cc(Cc5ccccc5)nc(NC5CCC(O)CC5)n4)sc3n2)C1.

What is the InChIKey of 4-[[4-[[5-(3-aminopyrrolidin-1-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-6-benzylpyrimidin-2-yl]amino]cyclohexan-1-ol?

The InChIKey is APRFDIBSKBLJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8OS/c28-18-12-13-35(16-18)24-11-10-22-25(34-24)37-27(31-22)33-23-15-20(14-17-4-2-1-3-5-17)30-26(32-23)29-19-6-8-21(36)9-7-19/h1-5,10-11,15,18-19,21,36H,6-9,12-14,16,28H2,(H2,29,30,31,32,33).

What are the key properties of 4-[[4-[[5-(3-aminopyrrolidin-1-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-6-benzylpyrimidin-2-yl]amino]cyclohexan-1-ol?

4-[[4-[[5-(3-aminopyrrolidin-1-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-6-benzylpyrimidin-2-yl]amino]cyclohexan-1-ol has a molecular weight of 516.68 g/mol, XLogP of 4.07, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[5-(3-aminopyrrolidin-1-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-6-benzylpyrimidin-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 123765560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).