1-[(3aR,6R,6aR)-6-[[3-(diethoxyphosphorylmethyl)phenoxy]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]-4-(2-azaspiro[3.5]nonan-2-yl)-6-chloropyrazolo[5,4-d]pyrimidine

C32H43ClN5O7P — CID 166717004

IUPAC1-[(3aR,6R,6aR)-6-[[3-(diethoxyphosphorylmethyl)phenoxy]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]-4-(2-azaspiro[3.5]nonan-2-yl)-6-chloropyrazolo[5,4-d]pyrimidine
SMILESCCOP(=O)(Cc1cccc(OC[C@H]2OC[C@@]3(n4ncc5c(N6CC7(CCCCC7)C6)nc(Cl)nc54)OC(C)(C)O[C@H]23)c1)OCC
InChIInChI=1S/C32H43ClN5O7P/c1-5-42-46(39,43-6-2)18-22-11-10-12-23(15-22)40-17-25-26-32(21-41-25,45-30(3,4)44-26)38-28-24(16-34-38)27(35-29(33)36-28)37-19-31(20-37)13-8-7-9-14-31/h10-12,15-16,25-26H,5-9,13-14,17-21H2,1-4H3/t25-,26-,32-/m1/s1
InChIKeyIYGZQAZHJNVSNI-ZAOJZYTHSA-N
MW676.15 g/mol
LogP6.30
Rot. Bonds11

About 1-[(3aR,6R,6aR)-6-[[3-(diethoxyphosphorylmethyl)phenoxy]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]-4-(2-azaspiro[3.5]nonan-2-yl)-6-chloropyrazolo[5,4-d]pyrimidine

1-[(3aR,6R,6aR)-6-[[3-(diethoxyphosphorylmethyl)phenoxy]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]-4-(2-azaspiro[3.5]nonan-2-yl)-6-chloropyrazolo[5,4-d]pyrimidine (PubChem CID 166717004) has the molecular formula C32H43ClN5O7P and a molecular weight of 676.15 g/mol. Its IUPAC name is 1-[(3aR,6R,6aR)-6-[[3-(diethoxyphosphorylmethyl)phenoxy]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]-4-(2-azaspiro[3.5]nonan-2-yl)-6-chloropyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name1-[(3aR,6R,6aR)-6-[[3-(diethoxyphosphorylmethyl)phenoxy]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]-4-(2-azaspiro[3.5]nonan-2-yl)-6-chloropyrazolo[5,4-d]pyrimidine
PubChem CID166717004
Molecular FormulaC32H43ClN5O7P
Molecular Weight676.15 g/mol
Exact Mass675.26
IUPAC Name1-[(3aR,6R,6aR)-6-[[3-(diethoxyphosphorylmethyl)phenoxy]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]-4-(2-azaspiro[3.5]nonan-2-yl)-6-chloropyrazolo[5,4-d]pyrimidine
SMILESCCOP(=O)(Cc1cccc(OC[C@H]2OC[C@@]3(n4ncc5c(N6CC7(CCCCC7)C6)nc(Cl)nc54)OC(C)(C)O[C@H]23)c1)OCC
InChIInChI=1S/C32H43ClN5O7P/c1-5-42-46(39,43-6-2)18-22-11-10-12-23(15-22)40-17-25-26-32(21-41-25,45-30(3,4)44-26)38-28-24(16-34-38)27(35-29(33)36-28)37-19-31(20-37)13-8-7-9-14-31/h10-12,15-16,25-26H,5-9,13-14,17-21H2,1-4H3/t25-,26-,32-/m1/s1
InChIKeyIYGZQAZHJNVSNI-ZAOJZYTHSA-N
XLogP6.30
TPSA119.29 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500676.15
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-[(3aR,6R,6aR)-6-[[3-(diethoxyphosphorylmethyl)phenoxy]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]-4-(2-azaspiro[3.5]nonan-2-yl)-6-chloropyrazolo[5,4-d]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6R,6aR)-6-[[3-(diethoxyphosphorylmethyl)phenoxy]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]-4-(2-azaspiro[3.5]nonan-2-yl)-6-chloropyrazolo[5,4-d]pyrimidine?
The IUPAC name of 1-[(3aR,6R,6aR)-6-[[3-(diethoxyphosphorylmethyl)phenoxy]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]-4-(2-azaspiro[3.5]nonan-2-yl)-6-chloropyrazolo[5,4-d]pyrimidine (CID 166717004) is 1-[(3aR,6R,6aR)-6-[[3-(diethoxyphosphorylmethyl)phenoxy]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]-4-(2-azaspiro[3.5]nonan-2-yl)-6-chloropyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 1-[(3aR,6R,6aR)-6-[[3-(diethoxyphosphorylmethyl)phenoxy]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]-4-(2-azaspiro[3.5]nonan-2-yl)-6-chloropyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 1-[(3aR,6R,6aR)-6-[[3-(diethoxyphosphorylmethyl)phenoxy]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]-4-(2-azaspiro[3.5]nonan-2-yl)-6-chloropyrazolo[5,4-d]pyrimidine is CCOP(=O)(Cc1cccc(OC[C@H]2OC[C@@]3(n4ncc5c(N6CC7(CCCCC7)C6)nc(Cl)nc54)OC(C)(C)O[C@H]23)c1)OCC.
What is the InChIKey of 1-[(3aR,6R,6aR)-6-[[3-(diethoxyphosphorylmethyl)phenoxy]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]-4-(2-azaspiro[3.5]nonan-2-yl)-6-chloropyrazolo[5,4-d]pyrimidine?
The InChIKey is IYGZQAZHJNVSNI-ZAOJZYTHSA-N. The full InChI is InChI=1S/C32H43ClN5O7P/c1-5-42-46(39,43-6-2)18-22-11-10-12-23(15-22)40-17-25-26-32(21-41-25,45-30(3,4)44-26)38-28-24(16-34-38)27(35-29(33)36-28)37-19-31(20-37)13-8-7-9-14-31/h10-12,15-16,25-26H,5-9,13-14,17-21H2,1-4H3/t25-,26-,32-/m1/s1.
What are the key properties of 1-[(3aR,6R,6aR)-6-[[3-(diethoxyphosphorylmethyl)phenoxy]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]-4-(2-azaspiro[3.5]nonan-2-yl)-6-chloropyrazolo[5,4-d]pyrimidine?
1-[(3aR,6R,6aR)-6-[[3-(diethoxyphosphorylmethyl)phenoxy]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]-4-(2-azaspiro[3.5]nonan-2-yl)-6-chloropyrazolo[5,4-d]pyrimidine has a molecular weight of 676.15 g/mol, XLogP of 6.30, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6R,6aR)-6-[[3-(diethoxyphosphorylmethyl)phenoxy]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]-4-(2-azaspiro[3.5]nonan-2-yl)-6-chloropyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 166717004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).