4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-N-[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]-1-(2-methoxyethyl)-3-methylpyrazolo[5,4-d]pyrimidin-6-amine

C32H48N8O3Si — CID 167704711

IUPAC4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-N-[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]-1-(2-methoxyethyl)-3-methylpyrazolo[5,4-d]pyrimidin-6-amine
SMILESCOCCn1nc(C)c2c(N3CCC[C@H]3CO[Si](C)(C)C(C)(C)C)nc(Nc3cn(-c4cc(C)c(C)c(OC)c4)cn3)nc21
InChIInChI=1S/C32H48N8O3Si/c1-21-16-25(17-26(42-8)22(21)2)38-18-27(33-20-38)34-31-35-29(28-23(3)37-40(14-15-41-7)30(28)36-31)39-13-11-12-24(39)19-43-44(9,10)32(4,5)6/h16-18,20,24H,11-15,19H2,1-10H3,(H,34,35,36)/t24-/m0/s1
InChIKeyJOMGQUGEZOXWBH-DEOSSOPVSA-N
MW620.88 g/mol
LogP6.33
Rot. Bonds11

About 4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-N-[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]-1-(2-methoxyethyl)-3-methylpyrazolo[5,4-d]pyrimidin-6-amine

4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-N-[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]-1-(2-methoxyethyl)-3-methylpyrazolo[5,4-d]pyrimidin-6-amine (PubChem CID 167704711) has the molecular formula C32H48N8O3Si and a molecular weight of 620.88 g/mol. Its IUPAC name is 4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-N-[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]-1-(2-methoxyethyl)-3-methylpyrazolo[5,4-d]pyrimidin-6-amine.

Molecular Properties

Compound Name4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-N-[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]-1-(2-methoxyethyl)-3-methylpyrazolo[5,4-d]pyrimidin-6-amine
PubChem CID167704711
Molecular FormulaC32H48N8O3Si
Molecular Weight620.88 g/mol
Exact Mass620.36
IUPAC Name4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-N-[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]-1-(2-methoxyethyl)-3-methylpyrazolo[5,4-d]pyrimidin-6-amine
SMILESCOCCn1nc(C)c2c(N3CCC[C@H]3CO[Si](C)(C)C(C)(C)C)nc(Nc3cn(-c4cc(C)c(C)c(OC)c4)cn3)nc21
InChIInChI=1S/C32H48N8O3Si/c1-21-16-25(17-26(42-8)22(21)2)38-18-27(33-20-38)34-31-35-29(28-23(3)37-40(14-15-41-7)30(28)36-31)39-13-11-12-24(39)19-43-44(9,10)32(4,5)6/h16-18,20,24H,11-15,19H2,1-10H3,(H,34,35,36)/t24-/m0/s1
InChIKeyJOMGQUGEZOXWBH-DEOSSOPVSA-N
XLogP6.33
TPSA104.38 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500620.88
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-N-[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]-1-(2-methoxyethyl)-3-methylpyrazolo[5,4-d]pyrimidin-6-amine?
The IUPAC name of 4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-N-[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]-1-(2-methoxyethyl)-3-methylpyrazolo[5,4-d]pyrimidin-6-amine (CID 167704711) is 4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-N-[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]-1-(2-methoxyethyl)-3-methylpyrazolo[5,4-d]pyrimidin-6-amine.
What is the SMILES notation for 4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-N-[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]-1-(2-methoxyethyl)-3-methylpyrazolo[5,4-d]pyrimidin-6-amine?
The canonical SMILES for 4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-N-[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]-1-(2-methoxyethyl)-3-methylpyrazolo[5,4-d]pyrimidin-6-amine is COCCn1nc(C)c2c(N3CCC[C@H]3CO[Si](C)(C)C(C)(C)C)nc(Nc3cn(-c4cc(C)c(C)c(OC)c4)cn3)nc21.
What is the InChIKey of 4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-N-[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]-1-(2-methoxyethyl)-3-methylpyrazolo[5,4-d]pyrimidin-6-amine?
The InChIKey is JOMGQUGEZOXWBH-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H48N8O3Si/c1-21-16-25(17-26(42-8)22(21)2)38-18-27(33-20-38)34-31-35-29(28-23(3)37-40(14-15-41-7)30(28)36-31)39-13-11-12-24(39)19-43-44(9,10)32(4,5)6/h16-18,20,24H,11-15,19H2,1-10H3,(H,34,35,36)/t24-/m0/s1.
What are the key properties of 4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-N-[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]-1-(2-methoxyethyl)-3-methylpyrazolo[5,4-d]pyrimidin-6-amine?
4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-N-[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]-1-(2-methoxyethyl)-3-methylpyrazolo[5,4-d]pyrimidin-6-amine has a molecular weight of 620.88 g/mol, XLogP of 6.33, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-N-[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]-1-(2-methoxyethyl)-3-methylpyrazolo[5,4-d]pyrimidin-6-amine is sourced from PubChem (CID 167704711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).