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

C25H37N7OS — CID 134607194

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

5-(3-methoxypropyl)-2-N-(3-methyl-1,2-thiazol-5-yl)-4-N-(4-piperidin-1-ylcyclohexyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine (PubChem CID 134607194) has the molecular formula C25H37N7OS and a molecular weight of 483.69 g/mol. Its IUPAC name is 5-(3-methoxypropyl)-2-N-(3-methyl-1,2-thiazol-5-yl)-4-N-(4-piperidin-1-ylcyclohexyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-(3-methoxypropyl)-2-N-(3-methyl-1,2-thiazol-5-yl)-4-N-(4-piperidin-1-ylcyclohexyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine
• PubChem CID: 134607194
• Molecular Formula: C25H37N7OS
• Molecular Weight: 483.69 g/mol
• Exact Mass: 483.28
• IUPAC Name: 5-(3-methoxypropyl)-2-N-(3-methyl-1,2-thiazol-5-yl)-4-N-(4-piperidin-1-ylcyclohexyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine
• SMILES: COCCCn1ccc2nc(Nc3cc(C)ns3)nc(NC3CCC(N4CCCCC4)CC3)c21
• InChI: InChI=1S/C25H37N7OS/c1-18-17-22(34-30-18)28-25-27-21-11-15-32(14-6-16-33-2)23(21)24(29-25)26-19-7-9-20(10-8-19)31-12-4-3-5-13-31/h11,15,17,19-20H,3-10,12-14,16H2,1-2H3,(H2,26,27,28,29)
• InChIKey: UNMMEMWKBRYXOP-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 80.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.69
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
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-(3-methoxypropyl)-2-N-(3-methyl-1,2-thiazol-5-yl)-4-N-(4-piperidin-1-ylcyclohexyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine?

The IUPAC name of 5-(3-methoxypropyl)-2-N-(3-methyl-1,2-thiazol-5-yl)-4-N-(4-piperidin-1-ylcyclohexyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine (CID 134607194) is 5-(3-methoxypropyl)-2-N-(3-methyl-1,2-thiazol-5-yl)-4-N-(4-piperidin-1-ylcyclohexyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine.

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

The canonical SMILES for 5-(3-methoxypropyl)-2-N-(3-methyl-1,2-thiazol-5-yl)-4-N-(4-piperidin-1-ylcyclohexyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine is COCCCn1ccc2nc(Nc3cc(C)ns3)nc(NC3CCC(N4CCCCC4)CC3)c21.

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

The InChIKey is UNMMEMWKBRYXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N7OS/c1-18-17-22(34-30-18)28-25-27-21-11-15-32(14-6-16-33-2)23(21)24(29-25)26-19-7-9-20(10-8-19)31-12-4-3-5-13-31/h11,15,17,19-20H,3-10,12-14,16H2,1-2H3,(H2,26,27,28,29).

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

5-(3-methoxypropyl)-2-N-(3-methyl-1,2-thiazol-5-yl)-4-N-(4-piperidin-1-ylcyclohexyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 483.69 g/mol, XLogP of 5.19, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-methoxypropyl)-2-N-(3-methyl-1,2-thiazol-5-yl)-4-N-(4-piperidin-1-ylcyclohexyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 134607194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).