tert-butyl 4-[5-[[3-iodo-5-(methoxycarbonylamino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-4-methoxy-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C24H28IN7O6 — CID 165370849

About tert-butyl 4-[5-[[3-iodo-5-(methoxycarbonylamino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-4-methoxy-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[5-[[3-iodo-5-(methoxycarbonylamino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-4-methoxy-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 165370849) has the molecular formula C24H28IN7O6 and a molecular weight of 637.44 g/mol. Its IUPAC name is tert-butyl 4-[5-[[3-iodo-5-(methoxycarbonylamino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-4-methoxy-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[[3-iodo-5-(methoxycarbonylamino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-4-methoxy-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 165370849
• Molecular Formula: C24H28IN7O6
• Molecular Weight: 637.44 g/mol
• Exact Mass: 637.11
• IUPAC Name: tert-butyl 4-[5-[[3-iodo-5-(methoxycarbonylamino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-4-methoxy-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: COC(=O)Nc1nc2c(I)nn(Cc3cnc(C4=CCN(C(=O)OC(C)(C)C)CC4)cc3OC)c2c(=O)[nH]1
• InChI: InChI=1S/C24H28IN7O6/c1-24(2,3)38-23(35)31-8-6-13(7-9-31)15-10-16(36-4)14(11-26-15)12-32-18-17(19(25)30-32)27-21(28-20(18)33)29-22(34)37-5/h6,10-11H,7-9,12H2,1-5H3,(H2,27,28,29,33,34)
• InChIKey: HGZHFUHUSDZJTR-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 153.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.44
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[5-[[3-iodo-5-(methoxycarbonylamino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-4-methoxy-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 165370849) is tert-butyl 4-[5-[[3-iodo-5-(methoxycarbonylamino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-4-methoxy-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[5-[[3-iodo-5-(methoxycarbonylamino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-4-methoxy-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate is COC(=O)Nc1nc2c(I)nn(Cc3cnc(C4=CCN(C(=O)OC(C)(C)C)CC4)cc3OC)c2c(=O)[nH]1.

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

The InChIKey is HGZHFUHUSDZJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28IN7O6/c1-24(2,3)38-23(35)31-8-6-13(7-9-31)15-10-16(36-4)14(11-26-15)12-32-18-17(19(25)30-32)27-21(28-20(18)33)29-22(34)37-5/h6,10-11H,7-9,12H2,1-5H3,(H2,27,28,29,33,34).

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

tert-butyl 4-[5-[[3-iodo-5-(methoxycarbonylamino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-4-methoxy-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 637.44 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[[3-iodo-5-(methoxycarbonylamino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-4-methoxy-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 165370849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).