tert-butyl 4-[6-[[5-amino-7-(butylamino)-3-chloropyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C26H35ClN8O3 — CID 165370821

About tert-butyl 4-[6-[[5-amino-7-(butylamino)-3-chloropyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[6-[[5-amino-7-(butylamino)-3-chloropyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 165370821) has the molecular formula C26H35ClN8O3 and a molecular weight of 543.07 g/mol. Its IUPAC name is tert-butyl 4-[6-[[5-amino-7-(butylamino)-3-chloropyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[6-[[5-amino-7-(butylamino)-3-chloropyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 165370821
• Molecular Formula: C26H35ClN8O3
• Molecular Weight: 543.07 g/mol
• Exact Mass: 542.25
• IUPAC Name: tert-butyl 4-[6-[[5-amino-7-(butylamino)-3-chloropyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: CCCCNc1nc(N)nc2c(Cl)nn(Cc3ncc(C4=CCN(C(=O)OC(C)(C)C)CC4)cc3OC)c12
• InChI: InChI=1S/C26H35ClN8O3/c1-6-7-10-29-23-21-20(31-24(28)32-23)22(27)33-35(21)15-18-19(37-5)13-17(14-30-18)16-8-11-34(12-9-16)25(36)38-26(2,3)4/h8,13-14H,6-7,9-12,15H2,1-5H3,(H3,28,29,31,32)
• InChIKey: PSHBKVHGMLGKEO-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 133.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.07
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[[5-amino-7-(butylamino)-3-chloropyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl 4-[6-[[5-amino-7-(butylamino)-3-chloropyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 165370821) is tert-butyl 4-[6-[[5-amino-7-(butylamino)-3-chloropyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[6-[[5-amino-7-(butylamino)-3-chloropyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[6-[[5-amino-7-(butylamino)-3-chloropyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CCCCNc1nc(N)nc2c(Cl)nn(Cc3ncc(C4=CCN(C(=O)OC(C)(C)C)CC4)cc3OC)c12.

What is the InChIKey of tert-butyl 4-[6-[[5-amino-7-(butylamino)-3-chloropyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is PSHBKVHGMLGKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN8O3/c1-6-7-10-29-23-21-20(31-24(28)32-23)22(27)33-35(21)15-18-19(37-5)13-17(14-30-18)16-8-11-34(12-9-16)25(36)38-26(2,3)4/h8,13-14H,6-7,9-12,15H2,1-5H3,(H3,28,29,31,32).

What are the key properties of tert-butyl 4-[6-[[5-amino-7-(butylamino)-3-chloropyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

tert-butyl 4-[6-[[5-amino-7-(butylamino)-3-chloropyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 543.07 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-[[5-amino-7-(butylamino)-3-chloropyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 165370821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).