1-[[(3aR,4R,6R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-6-chloro-N-propylpyrazolo[3,4-d]pyrimidin-4-amine

C23H38ClN5O4Si — CID 172821767

IUPAC1-[[(3aR,4R,6R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-6-chloro-N-propylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCCNc1nc(Cl)nc2c1cnn2C[C@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C23H38ClN5O4Si/c1-9-10-25-19-14-11-26-29(20(14)28-21(24)27-19)12-15-17-18(33-23(5,6)32-17)16(31-15)13-30-34(7,8)22(2,3)4/h11,15-18H,9-10,12-13H2,1-8H3,(H,25,27,28)/t15-,16-,17+,18-/m1/s1
InChIKeyUIAJVUGXZSWBIJ-ZJPYXAASSA-N
MW512.13 g/mol
LogP4.61
Rot. Bonds8

About 1-[[(3aR,4R,6R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-6-chloro-N-propylpyrazolo[3,4-d]pyrimidin-4-amine

1-[[(3aR,4R,6R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-6-chloro-N-propylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 172821767) has the molecular formula C23H38ClN5O4Si and a molecular weight of 512.13 g/mol. Its IUPAC name is 1-[[(3aR,4R,6R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-6-chloro-N-propylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[[(3aR,4R,6R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-6-chloro-N-propylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID172821767
Molecular FormulaC23H38ClN5O4Si
Molecular Weight512.13 g/mol
Exact Mass511.24
IUPAC Name1-[[(3aR,4R,6R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-6-chloro-N-propylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCCNc1nc(Cl)nc2c1cnn2C[C@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C23H38ClN5O4Si/c1-9-10-25-19-14-11-26-29(20(14)28-21(24)27-19)12-15-17-18(33-23(5,6)32-17)16(31-15)13-30-34(7,8)22(2,3)4/h11,15-18H,9-10,12-13H2,1-8H3,(H,25,27,28)/t15-,16-,17+,18-/m1/s1
InChIKeyUIAJVUGXZSWBIJ-ZJPYXAASSA-N
XLogP4.61
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.13
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[[(3aR,4R,6R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-6-chloro-N-propylpyrazolo[3,4-d]pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[(3aR,4R,6R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-6-chloro-N-propylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-[[(3aR,4R,6R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-6-chloro-N-propylpyrazolo[3,4-d]pyrimidin-4-amine (CID 172821767) is 1-[[(3aR,4R,6R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-6-chloro-N-propylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-[[(3aR,4R,6R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-6-chloro-N-propylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-[[(3aR,4R,6R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-6-chloro-N-propylpyrazolo[3,4-d]pyrimidin-4-amine is CCCNc1nc(Cl)nc2c1cnn2C[C@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of 1-[[(3aR,4R,6R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-6-chloro-N-propylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is UIAJVUGXZSWBIJ-ZJPYXAASSA-N. The full InChI is InChI=1S/C23H38ClN5O4Si/c1-9-10-25-19-14-11-26-29(20(14)28-21(24)27-19)12-15-17-18(33-23(5,6)32-17)16(31-15)13-30-34(7,8)22(2,3)4/h11,15-18H,9-10,12-13H2,1-8H3,(H,25,27,28)/t15-,16-,17+,18-/m1/s1.
What are the key properties of 1-[[(3aR,4R,6R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-6-chloro-N-propylpyrazolo[3,4-d]pyrimidin-4-amine?
1-[[(3aR,4R,6R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-6-chloro-N-propylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 512.13 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3aR,4R,6R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-6-chloro-N-propylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 172821767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).