5-(3-methoxypropyl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]-N-(4-piperidin-1-ylcyclohexyl)pyrrolo[3,2-d]pyrimidin-4-amine

C26H38N6OS — CID 158464810

About 5-(3-methoxypropyl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]-N-(4-piperidin-1-ylcyclohexyl)pyrrolo[3,2-d]pyrimidin-4-amine

5-(3-methoxypropyl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]-N-(4-piperidin-1-ylcyclohexyl)pyrrolo[3,2-d]pyrimidin-4-amine (PubChem CID 158464810) has the molecular formula C26H38N6OS and a molecular weight of 482.70 g/mol. Its IUPAC name is 5-(3-methoxypropyl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]-N-(4-piperidin-1-ylcyclohexyl)pyrrolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-(3-methoxypropyl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]-N-(4-piperidin-1-ylcyclohexyl)pyrrolo[3,2-d]pyrimidin-4-amine
• PubChem CID: 158464810
• Molecular Formula: C26H38N6OS
• Molecular Weight: 482.70 g/mol
• Exact Mass: 482.28
• IUPAC Name: 5-(3-methoxypropyl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]-N-(4-piperidin-1-ylcyclohexyl)pyrrolo[3,2-d]pyrimidin-4-amine
• SMILES: COCCCn1ccc2nc(Cc3cc(C)ns3)nc(NC3CCC(N4CCCCC4)CC3)c21
• InChI: InChI=1S/C26H38N6OS/c1-19-17-22(34-30-19)18-24-28-23-11-15-32(14-6-16-33-2)25(23)26(29-24)27-20-7-9-21(10-8-20)31-12-4-3-5-13-31/h11,15,17,20-21H,3-10,12-14,16,18H2,1-2H3,(H,27,28,29)
• InChIKey: XQVRHMOKSSWLGR-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 68.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.70
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
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 5-(3-methoxypropyl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]-N-(4-piperidin-1-ylcyclohexyl)pyrrolo[3,2-d]pyrimidin-4-amine?

The IUPAC name of 5-(3-methoxypropyl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]-N-(4-piperidin-1-ylcyclohexyl)pyrrolo[3,2-d]pyrimidin-4-amine (CID 158464810) is 5-(3-methoxypropyl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]-N-(4-piperidin-1-ylcyclohexyl)pyrrolo[3,2-d]pyrimidin-4-amine.

What is the SMILES notation for 5-(3-methoxypropyl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]-N-(4-piperidin-1-ylcyclohexyl)pyrrolo[3,2-d]pyrimidin-4-amine?

The canonical SMILES for 5-(3-methoxypropyl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]-N-(4-piperidin-1-ylcyclohexyl)pyrrolo[3,2-d]pyrimidin-4-amine is COCCCn1ccc2nc(Cc3cc(C)ns3)nc(NC3CCC(N4CCCCC4)CC3)c21.

What is the InChIKey of 5-(3-methoxypropyl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]-N-(4-piperidin-1-ylcyclohexyl)pyrrolo[3,2-d]pyrimidin-4-amine?

The InChIKey is XQVRHMOKSSWLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N6OS/c1-19-17-22(34-30-19)18-24-28-23-11-15-32(14-6-16-33-2)25(23)26(29-24)27-20-7-9-21(10-8-20)31-12-4-3-5-13-31/h11,15,17,20-21H,3-10,12-14,16,18H2,1-2H3,(H,27,28,29).

What are the key properties of 5-(3-methoxypropyl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]-N-(4-piperidin-1-ylcyclohexyl)pyrrolo[3,2-d]pyrimidin-4-amine?

5-(3-methoxypropyl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]-N-(4-piperidin-1-ylcyclohexyl)pyrrolo[3,2-d]pyrimidin-4-amine has a molecular weight of 482.70 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-methoxypropyl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]-N-(4-piperidin-1-ylcyclohexyl)pyrrolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 158464810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).