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

C35H52BrFN6O3Si2 — CID 66738579

IUPAC6-bromo-5-[[[(2S,6R)-2,6-dimethyloxan-4-yl]amino]methyl]-3-(6-fluoroquinolin-3-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESC[C@@H]1CC(NCc2nc3c(-c4cnc5ccc(F)cc5c4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2Br)C[C@H](C)O1
InChIInChI=1S/C35H52BrFN6O3Si2/c1-24-15-29(16-25(2)46-24)38-21-32-33(36)35(42(22-44-11-13-47(3,4)5)23-45-12-14-48(6,7)8)43-34(41-32)30(20-40-43)27-17-26-18-28(37)9-10-31(26)39-19-27/h9-10,17-20,24-25,29,38H,11-16,21-23H2,1-8H3/t24-,25+,29?
InChIKeyOPFAANHSVBHJCA-CIYIZKPCSA-N
MW759.91 g/mol
LogP8.32
Rot. Bonds15

About 6-bromo-5-[[[(2S,6R)-2,6-dimethyloxan-4-yl]amino]methyl]-3-(6-fluoroquinolin-3-yl)-N,N-bis(2-trimethylsilylethoxymethyl)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-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 66738579) has the molecular formula C35H52BrFN6O3Si2 and a molecular weight of 759.91 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-trimethylsilylethoxymethyl)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-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID66738579
Molecular FormulaC35H52BrFN6O3Si2
Molecular Weight759.91 g/mol
Exact Mass758.28
IUPAC Name6-bromo-5-[[[(2S,6R)-2,6-dimethyloxan-4-yl]amino]methyl]-3-(6-fluoroquinolin-3-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESC[C@@H]1CC(NCc2nc3c(-c4cnc5ccc(F)cc5c4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2Br)C[C@H](C)O1
InChIInChI=1S/C35H52BrFN6O3Si2/c1-24-15-29(16-25(2)46-24)38-21-32-33(36)35(42(22-44-11-13-47(3,4)5)23-45-12-14-48(6,7)8)43-34(41-32)30(20-40-43)27-17-26-18-28(37)9-10-31(26)39-19-27/h9-10,17-20,24-25,29,38H,11-16,21-23H2,1-8H3/t24-,25+,29?
InChIKeyOPFAANHSVBHJCA-CIYIZKPCSA-N
XLogP8.32
TPSA86.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.91
LogP ≤ 58.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-trimethylsilylethoxymethyl)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-trimethylsilylethoxymethyl)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-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 66738579) is 6-bromo-5-[[[(2S,6R)-2,6-dimethyloxan-4-yl]amino]methyl]-3-(6-fluoroquinolin-3-yl)-N,N-bis(2-trimethylsilylethoxymethyl)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-trimethylsilylethoxymethyl)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-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine is C[C@@H]1CC(NCc2nc3c(-c4cnc5ccc(F)cc5c4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2Br)C[C@H](C)O1.
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-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is OPFAANHSVBHJCA-CIYIZKPCSA-N. The full InChI is InChI=1S/C35H52BrFN6O3Si2/c1-24-15-29(16-25(2)46-24)38-21-32-33(36)35(42(22-44-11-13-47(3,4)5)23-45-12-14-48(6,7)8)43-34(41-32)30(20-40-43)27-17-26-18-28(37)9-10-31(26)39-19-27/h9-10,17-20,24-25,29,38H,11-16,21-23H2,1-8H3/t24-,25+,29?.
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-trimethylsilylethoxymethyl)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-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 759.91 g/mol, XLogP of 8.32, 15 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-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 66738579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).