5-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(methoxymethyl)-N-(4-methyl-2-pyridinyl)-1-(2-propoxyethyl)pyrazolo[4,5-d]pyrimidin-7-amine

C23H32N8O2 — CID 58935579

About 5-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(methoxymethyl)-N-(4-methyl-2-pyridinyl)-1-(2-propoxyethyl)pyrazolo[4,5-d]pyrimidin-7-amine

5-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(methoxymethyl)-N-(4-methyl-2-pyridinyl)-1-(2-propoxyethyl)pyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 58935579) has the molecular formula C23H32N8O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 5-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(methoxymethyl)-N-(4-methyl-2-pyridinyl)-1-(2-propoxyethyl)pyrazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 5-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(methoxymethyl)-N-(4-methyl-2-pyridinyl)-1-(2-propoxyethyl)pyrazolo[4,5-d]pyrimidin-7-amine
• PubChem CID: 58935579
• Molecular Formula: C23H32N8O2
• Molecular Weight: 452.56 g/mol
• Exact Mass: 452.26
• IUPAC Name: 5-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(methoxymethyl)-N-(4-methyl-2-pyridinyl)-1-(2-propoxyethyl)pyrazolo[4,5-d]pyrimidin-7-amine
• SMILES: CCCOCCn1nc(COC)c2nc(N3C[C@H]4C[C@@H]3CN4)nc(Nc3cc(C)ccn3)c21
• InChI: InChI=1S/C23H32N8O2/c1-4-8-33-9-7-31-21-20(18(29-31)14-32-3)27-23(30-13-16-11-17(30)12-25-16)28-22(21)26-19-10-15(2)5-6-24-19/h5-6,10,16-17,25H,4,7-9,11-14H2,1-3H3,(H,24,26,27,28)/t16-,17-/m1/s1
• InChIKey: FEWWGZIWYZWGQQ-IAGOWNOFSA-N
• XLogP: 2.40
• TPSA: 102.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.56
LogP ≤ 5	2.40
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 5-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(methoxymethyl)-N-(4-methyl-2-pyridinyl)-1-(2-propoxyethyl)pyrazolo[4,5-d]pyrimidin-7-amine?

The IUPAC name of 5-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(methoxymethyl)-N-(4-methyl-2-pyridinyl)-1-(2-propoxyethyl)pyrazolo[4,5-d]pyrimidin-7-amine (CID 58935579) is 5-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(methoxymethyl)-N-(4-methyl-2-pyridinyl)-1-(2-propoxyethyl)pyrazolo[4,5-d]pyrimidin-7-amine.

What is the SMILES notation for 5-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(methoxymethyl)-N-(4-methyl-2-pyridinyl)-1-(2-propoxyethyl)pyrazolo[4,5-d]pyrimidin-7-amine?

The canonical SMILES for 5-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(methoxymethyl)-N-(4-methyl-2-pyridinyl)-1-(2-propoxyethyl)pyrazolo[4,5-d]pyrimidin-7-amine is CCCOCCn1nc(COC)c2nc(N3C[C@H]4C[C@@H]3CN4)nc(Nc3cc(C)ccn3)c21.

What is the InChIKey of 5-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(methoxymethyl)-N-(4-methyl-2-pyridinyl)-1-(2-propoxyethyl)pyrazolo[4,5-d]pyrimidin-7-amine?

The InChIKey is FEWWGZIWYZWGQQ-IAGOWNOFSA-N. The full InChI is InChI=1S/C23H32N8O2/c1-4-8-33-9-7-31-21-20(18(29-31)14-32-3)27-23(30-13-16-11-17(30)12-25-16)28-22(21)26-19-10-15(2)5-6-24-19/h5-6,10,16-17,25H,4,7-9,11-14H2,1-3H3,(H,24,26,27,28)/t16-,17-/m1/s1.

What are the key properties of 5-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(methoxymethyl)-N-(4-methyl-2-pyridinyl)-1-(2-propoxyethyl)pyrazolo[4,5-d]pyrimidin-7-amine?

5-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(methoxymethyl)-N-(4-methyl-2-pyridinyl)-1-(2-propoxyethyl)pyrazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 452.56 g/mol, XLogP of 2.40, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(methoxymethyl)-N-(4-methyl-2-pyridinyl)-1-(2-propoxyethyl)pyrazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 58935579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).