[(3aR,4R,6R,6aR)-4-[6-chloro-4-[7-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]-2-azaspiro[3.5]nonan-2-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol

C32H46ClN5O9 — CID 170719346

IUPAC[(3aR,4R,6R,6aR)-4-[6-chloro-4-[7-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]-2-azaspiro[3.5]nonan-2-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
SMILESC#CCOCCOCCOCCOCCOC1CCC2(CC1)CN(c1nc(Cl)nc3c1cnn3[C@@H]1O[C@H](CO)[C@H]3OC(C)(C)O[C@H]31)C2
InChIInChI=1S/C32H46ClN5O9/c1-4-9-40-10-11-41-12-13-42-14-15-43-16-17-44-22-5-7-32(8-6-22)20-37(21-32)27-23-18-34-38(28(23)36-30(33)35-27)29-26-25(24(19-39)45-29)46-31(2,3)47-26/h1,18,22,24-26,29,39H,5-17,19-21H2,2-3H3/t24-,25-,26-,29-/m1/s1
InChIKeyATPCLOUPUNNPPG-GSTLAZBSSA-N
MW680.20 g/mol
LogP2.35
Rot. Bonds17

About [(3aR,4R,6R,6aR)-4-[6-chloro-4-[7-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]-2-azaspiro[3.5]nonan-2-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol

[(3aR,4R,6R,6aR)-4-[6-chloro-4-[7-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]-2-azaspiro[3.5]nonan-2-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol (PubChem CID 170719346) has the molecular formula C32H46ClN5O9 and a molecular weight of 680.20 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR)-4-[6-chloro-4-[7-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]-2-azaspiro[3.5]nonan-2-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol.

Molecular Properties

Compound Name[(3aR,4R,6R,6aR)-4-[6-chloro-4-[7-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]-2-azaspiro[3.5]nonan-2-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
PubChem CID170719346
Molecular FormulaC32H46ClN5O9
Molecular Weight680.20 g/mol
Exact Mass679.30
IUPAC Name[(3aR,4R,6R,6aR)-4-[6-chloro-4-[7-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]-2-azaspiro[3.5]nonan-2-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
SMILESC#CCOCCOCCOCCOCCOC1CCC2(CC1)CN(c1nc(Cl)nc3c1cnn3[C@@H]1O[C@H](CO)[C@H]3OC(C)(C)O[C@H]31)C2
InChIInChI=1S/C32H46ClN5O9/c1-4-9-40-10-11-41-12-13-42-14-15-43-16-17-44-22-5-7-32(8-6-22)20-37(21-32)27-23-18-34-38(28(23)36-30(33)35-27)29-26-25(24(19-39)45-29)46-31(2,3)47-26/h1,18,22,24-26,29,39H,5-17,19-21H2,2-3H3/t24-,25-,26-,29-/m1/s1
InChIKeyATPCLOUPUNNPPG-GSTLAZBSSA-N
XLogP2.35
TPSA140.91 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.20
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(3aR,4R,6R,6aR)-4-[6-chloro-4-[7-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]-2-azaspiro[3.5]nonan-2-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,6aR)-4-[6-chloro-4-[7-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]-2-azaspiro[3.5]nonan-2-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?
The IUPAC name of [(3aR,4R,6R,6aR)-4-[6-chloro-4-[7-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]-2-azaspiro[3.5]nonan-2-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol (CID 170719346) is [(3aR,4R,6R,6aR)-4-[6-chloro-4-[7-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]-2-azaspiro[3.5]nonan-2-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol.
What is the SMILES notation for [(3aR,4R,6R,6aR)-4-[6-chloro-4-[7-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]-2-azaspiro[3.5]nonan-2-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?
The canonical SMILES for [(3aR,4R,6R,6aR)-4-[6-chloro-4-[7-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]-2-azaspiro[3.5]nonan-2-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol is C#CCOCCOCCOCCOCCOC1CCC2(CC1)CN(c1nc(Cl)nc3c1cnn3[C@@H]1O[C@H](CO)[C@H]3OC(C)(C)O[C@H]31)C2.
What is the InChIKey of [(3aR,4R,6R,6aR)-4-[6-chloro-4-[7-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]-2-azaspiro[3.5]nonan-2-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?
The InChIKey is ATPCLOUPUNNPPG-GSTLAZBSSA-N. The full InChI is InChI=1S/C32H46ClN5O9/c1-4-9-40-10-11-41-12-13-42-14-15-43-16-17-44-22-5-7-32(8-6-22)20-37(21-32)27-23-18-34-38(28(23)36-30(33)35-27)29-26-25(24(19-39)45-29)46-31(2,3)47-26/h1,18,22,24-26,29,39H,5-17,19-21H2,2-3H3/t24-,25-,26-,29-/m1/s1.
What are the key properties of [(3aR,4R,6R,6aR)-4-[6-chloro-4-[7-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]-2-azaspiro[3.5]nonan-2-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?
[(3aR,4R,6R,6aR)-4-[6-chloro-4-[7-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]-2-azaspiro[3.5]nonan-2-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol has a molecular weight of 680.20 g/mol, XLogP of 2.35, 17 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6R,6aR)-4-[6-chloro-4-[7-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]-2-azaspiro[3.5]nonan-2-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol is sourced from PubChem (CID 170719346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).