tert-butyl-[3-chloro-5-fluoro-2-[(3S)-3-[(2R)-3-methyl-2-trimethylsilyloxybutan-2-yl]piperazin-1-yl]-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-4-pyridinyl]-dimethylsilane

C29H46ClFN6OSi2 — CID 66797498

IUPACtert-butyl-[3-chloro-5-fluoro-2-[(3S)-3-[(2R)-3-methyl-2-trimethylsilyloxybutan-2-yl]piperazin-1-yl]-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-4-pyridinyl]-dimethylsilane
SMILESCC(C)[C@@](C)(O[Si](C)(C)C)[C@@H]1CN(c2nc(-c3[nH]nc4ncccc34)c(F)c([Si](C)(C)C(C)(C)C)c2Cl)CCN1
InChIInChI=1S/C29H46ClFN6OSi2/c1-18(2)29(6,38-39(7,8)9)20-17-37(16-15-32-20)27-21(30)25(40(10,11)28(3,4)5)22(31)24(34-27)23-19-13-12-14-33-26(19)36-35-23/h12-14,18,20,32H,15-17H2,1-11H3,(H,33,35,36)/t20-,29+/m0/s1
InChIKeyBOZPSOAHNNOJJC-AFJIDDCJSA-N
MW605.35 g/mol
LogP6.57
Rot. Bonds7

About tert-butyl-[3-chloro-5-fluoro-2-[(3S)-3-[(2R)-3-methyl-2-trimethylsilyloxybutan-2-yl]piperazin-1-yl]-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-4-pyridinyl]-dimethylsilane

tert-butyl-[3-chloro-5-fluoro-2-[(3S)-3-[(2R)-3-methyl-2-trimethylsilyloxybutan-2-yl]piperazin-1-yl]-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-4-pyridinyl]-dimethylsilane (PubChem CID 66797498) has the molecular formula C29H46ClFN6OSi2 and a molecular weight of 605.35 g/mol. Its IUPAC name is tert-butyl-[3-chloro-5-fluoro-2-[(3S)-3-[(2R)-3-methyl-2-trimethylsilyloxybutan-2-yl]piperazin-1-yl]-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-4-pyridinyl]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[3-chloro-5-fluoro-2-[(3S)-3-[(2R)-3-methyl-2-trimethylsilyloxybutan-2-yl]piperazin-1-yl]-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-4-pyridinyl]-dimethylsilane
PubChem CID66797498
Molecular FormulaC29H46ClFN6OSi2
Molecular Weight605.35 g/mol
Exact Mass604.29
IUPAC Nametert-butyl-[3-chloro-5-fluoro-2-[(3S)-3-[(2R)-3-methyl-2-trimethylsilyloxybutan-2-yl]piperazin-1-yl]-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-4-pyridinyl]-dimethylsilane
SMILESCC(C)[C@@](C)(O[Si](C)(C)C)[C@@H]1CN(c2nc(-c3[nH]nc4ncccc34)c(F)c([Si](C)(C)C(C)(C)C)c2Cl)CCN1
InChIInChI=1S/C29H46ClFN6OSi2/c1-18(2)29(6,38-39(7,8)9)20-17-37(16-15-32-20)27-21(30)25(40(10,11)28(3,4)5)22(31)24(34-27)23-19-13-12-14-33-26(19)36-35-23/h12-14,18,20,32H,15-17H2,1-11H3,(H,33,35,36)/t20-,29+/m0/s1
InChIKeyBOZPSOAHNNOJJC-AFJIDDCJSA-N
XLogP6.57
TPSA78.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.35
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 tert-butyl-[3-chloro-5-fluoro-2-[(3S)-3-[(2R)-3-methyl-2-trimethylsilyloxybutan-2-yl]piperazin-1-yl]-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-4-pyridinyl]-dimethylsilane?
The IUPAC name of tert-butyl-[3-chloro-5-fluoro-2-[(3S)-3-[(2R)-3-methyl-2-trimethylsilyloxybutan-2-yl]piperazin-1-yl]-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-4-pyridinyl]-dimethylsilane (CID 66797498) is tert-butyl-[3-chloro-5-fluoro-2-[(3S)-3-[(2R)-3-methyl-2-trimethylsilyloxybutan-2-yl]piperazin-1-yl]-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-4-pyridinyl]-dimethylsilane.
What is the SMILES notation for tert-butyl-[3-chloro-5-fluoro-2-[(3S)-3-[(2R)-3-methyl-2-trimethylsilyloxybutan-2-yl]piperazin-1-yl]-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-4-pyridinyl]-dimethylsilane?
The canonical SMILES for tert-butyl-[3-chloro-5-fluoro-2-[(3S)-3-[(2R)-3-methyl-2-trimethylsilyloxybutan-2-yl]piperazin-1-yl]-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-4-pyridinyl]-dimethylsilane is CC(C)[C@@](C)(O[Si](C)(C)C)[C@@H]1CN(c2nc(-c3[nH]nc4ncccc34)c(F)c([Si](C)(C)C(C)(C)C)c2Cl)CCN1.
What is the InChIKey of tert-butyl-[3-chloro-5-fluoro-2-[(3S)-3-[(2R)-3-methyl-2-trimethylsilyloxybutan-2-yl]piperazin-1-yl]-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-4-pyridinyl]-dimethylsilane?
The InChIKey is BOZPSOAHNNOJJC-AFJIDDCJSA-N. The full InChI is InChI=1S/C29H46ClFN6OSi2/c1-18(2)29(6,38-39(7,8)9)20-17-37(16-15-32-20)27-21(30)25(40(10,11)28(3,4)5)22(31)24(34-27)23-19-13-12-14-33-26(19)36-35-23/h12-14,18,20,32H,15-17H2,1-11H3,(H,33,35,36)/t20-,29+/m0/s1.
What are the key properties of tert-butyl-[3-chloro-5-fluoro-2-[(3S)-3-[(2R)-3-methyl-2-trimethylsilyloxybutan-2-yl]piperazin-1-yl]-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-4-pyridinyl]-dimethylsilane?
tert-butyl-[3-chloro-5-fluoro-2-[(3S)-3-[(2R)-3-methyl-2-trimethylsilyloxybutan-2-yl]piperazin-1-yl]-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-4-pyridinyl]-dimethylsilane has a molecular weight of 605.35 g/mol, XLogP of 6.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-chloro-5-fluoro-2-[(3S)-3-[(2R)-3-methyl-2-trimethylsilyloxybutan-2-yl]piperazin-1-yl]-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-4-pyridinyl]-dimethylsilane is sourced from PubChem (CID 66797498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).