6-bromo-5-[[[(2S,6R)-2,6-dimethyloxan-4-yl]amino]methyl]-3-(6-fluoroquinolin-3-yl)-N,N-bis[2-(2-trimethylsilylethoxy)butan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine

C41H64BrFN6O3Si2 — CID 66738380

IUPAC6-bromo-5-[[[(2S,6R)-2,6-dimethyloxan-4-yl]amino]methyl]-3-(6-fluoroquinolin-3-yl)-N,N-bis[2-(2-trimethylsilylethoxy)butan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCCC(C)(OCC[Si](C)(C)C)N(c1c(Br)c(CNC2C[C@@H](C)O[C@@H](C)C2)nc2c(-c3cnc4ccc(F)cc4c3)cnn12)C(C)(CC)OCC[Si](C)(C)C
InChIInChI=1S/C41H64BrFN6O3Si2/c1-13-40(5,50-17-19-53(7,8)9)49(41(6,14-2)51-18-20-54(10,11)12)39-37(42)36(27-44-33-21-28(3)52-29(4)22-33)47-38-34(26-46-48(38)39)31-23-30-24-32(43)15-16-35(30)45-25-31/h15-16,23-26,28-29,33,44H,13-14,17-22,27H2,1-12H3/t28-,29+,33?,40?,41?
InChIKeyFZCWAKDCSATHQX-VAQSVHIVSA-N
MW844.08 g/mol
LogP10.66
Rot. Bonds17

About 6-bromo-5-[[[(2S,6R)-2,6-dimethyloxan-4-yl]amino]methyl]-3-(6-fluoroquinolin-3-yl)-N,N-bis[2-(2-trimethylsilylethoxy)butan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine

6-bromo-5-[[[(2S,6R)-2,6-dimethyloxan-4-yl]amino]methyl]-3-(6-fluoroquinolin-3-yl)-N,N-bis[2-(2-trimethylsilylethoxy)butan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 66738380) has the molecular formula C41H64BrFN6O3Si2 and a molecular weight of 844.08 g/mol. Its IUPAC name is 6-bromo-5-[[[(2S,6R)-2,6-dimethyloxan-4-yl]amino]methyl]-3-(6-fluoroquinolin-3-yl)-N,N-bis[2-(2-trimethylsilylethoxy)butan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name6-bromo-5-[[[(2S,6R)-2,6-dimethyloxan-4-yl]amino]methyl]-3-(6-fluoroquinolin-3-yl)-N,N-bis[2-(2-trimethylsilylethoxy)butan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID66738380
Molecular FormulaC41H64BrFN6O3Si2
Molecular Weight844.08 g/mol
Exact Mass842.37
IUPAC Name6-bromo-5-[[[(2S,6R)-2,6-dimethyloxan-4-yl]amino]methyl]-3-(6-fluoroquinolin-3-yl)-N,N-bis[2-(2-trimethylsilylethoxy)butan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCCC(C)(OCC[Si](C)(C)C)N(c1c(Br)c(CNC2C[C@@H](C)O[C@@H](C)C2)nc2c(-c3cnc4ccc(F)cc4c3)cnn12)C(C)(CC)OCC[Si](C)(C)C
InChIInChI=1S/C41H64BrFN6O3Si2/c1-13-40(5,50-17-19-53(7,8)9)49(41(6,14-2)51-18-20-54(10,11)12)39-37(42)36(27-44-33-21-28(3)52-29(4)22-33)47-38-34(26-46-48(38)39)31-23-30-24-32(43)15-16-35(30)45-25-31/h15-16,23-26,28-29,33,44H,13-14,17-22,27H2,1-12H3/t28-,29+,33?,40?,41?
InChIKeyFZCWAKDCSATHQX-VAQSVHIVSA-N
XLogP10.66
TPSA86.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.08
LogP ≤ 510.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 6-bromo-5-[[[(2S,6R)-2,6-dimethyloxan-4-yl]amino]methyl]-3-(6-fluoroquinolin-3-yl)-N,N-bis[2-(2-trimethylsilylethoxy)butan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-[[[(2S,6R)-2,6-dimethyloxan-4-yl]amino]methyl]-3-(6-fluoroquinolin-3-yl)-N,N-bis[2-(2-trimethylsilylethoxy)butan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 6-bromo-5-[[[(2S,6R)-2,6-dimethyloxan-4-yl]amino]methyl]-3-(6-fluoroquinolin-3-yl)-N,N-bis[2-(2-trimethylsilylethoxy)butan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine (CID 66738380) is 6-bromo-5-[[[(2S,6R)-2,6-dimethyloxan-4-yl]amino]methyl]-3-(6-fluoroquinolin-3-yl)-N,N-bis[2-(2-trimethylsilylethoxy)butan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 6-bromo-5-[[[(2S,6R)-2,6-dimethyloxan-4-yl]amino]methyl]-3-(6-fluoroquinolin-3-yl)-N,N-bis[2-(2-trimethylsilylethoxy)butan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 6-bromo-5-[[[(2S,6R)-2,6-dimethyloxan-4-yl]amino]methyl]-3-(6-fluoroquinolin-3-yl)-N,N-bis[2-(2-trimethylsilylethoxy)butan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine is CCC(C)(OCC[Si](C)(C)C)N(c1c(Br)c(CNC2C[C@@H](C)O[C@@H](C)C2)nc2c(-c3cnc4ccc(F)cc4c3)cnn12)C(C)(CC)OCC[Si](C)(C)C.
What is the InChIKey of 6-bromo-5-[[[(2S,6R)-2,6-dimethyloxan-4-yl]amino]methyl]-3-(6-fluoroquinolin-3-yl)-N,N-bis[2-(2-trimethylsilylethoxy)butan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is FZCWAKDCSATHQX-VAQSVHIVSA-N. The full InChI is InChI=1S/C41H64BrFN6O3Si2/c1-13-40(5,50-17-19-53(7,8)9)49(41(6,14-2)51-18-20-54(10,11)12)39-37(42)36(27-44-33-21-28(3)52-29(4)22-33)47-38-34(26-46-48(38)39)31-23-30-24-32(43)15-16-35(30)45-25-31/h15-16,23-26,28-29,33,44H,13-14,17-22,27H2,1-12H3/t28-,29+,33?,40?,41?.
What are the key properties of 6-bromo-5-[[[(2S,6R)-2,6-dimethyloxan-4-yl]amino]methyl]-3-(6-fluoroquinolin-3-yl)-N,N-bis[2-(2-trimethylsilylethoxy)butan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine?
6-bromo-5-[[[(2S,6R)-2,6-dimethyloxan-4-yl]amino]methyl]-3-(6-fluoroquinolin-3-yl)-N,N-bis[2-(2-trimethylsilylethoxy)butan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 844.08 g/mol, XLogP of 10.66, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-[[[(2S,6R)-2,6-dimethyloxan-4-yl]amino]methyl]-3-(6-fluoroquinolin-3-yl)-N,N-bis[2-(2-trimethylsilylethoxy)butan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 66738380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).