6-bromo-5-morpholin-4-yl-3-quinolin-3-yl-N,N-bis[2-(2-trimethylsilylethoxy)butan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine

C37H57BrN6O3Si2 — CID 66746117

IUPAC6-bromo-5-morpholin-4-yl-3-quinolin-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(N2CCOCC2)nc2c(-c3cnc4ccccc4c3)cnn12)C(C)(CC)OCC[Si](C)(C)C
InChIInChI=1S/C37H57BrN6O3Si2/c1-11-36(3,46-21-23-48(5,6)7)44(37(4,12-2)47-22-24-49(8,9)10)35-32(38)34(42-17-19-45-20-18-42)41-33-30(27-40-43(33)35)29-25-28-15-13-14-16-31(28)39-26-29/h13-16,25-27H,11-12,17-24H2,1-10H3
InChIKeyTVNNASVUXOZNCS-UHFFFAOYSA-N
MW769.98 g/mol
LogP9.31
Rot. Bonds15

About 6-bromo-5-morpholin-4-yl-3-quinolin-3-yl-N,N-bis[2-(2-trimethylsilylethoxy)butan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine

6-bromo-5-morpholin-4-yl-3-quinolin-3-yl-N,N-bis[2-(2-trimethylsilylethoxy)butan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 66746117) has the molecular formula C37H57BrN6O3Si2 and a molecular weight of 769.98 g/mol. Its IUPAC name is 6-bromo-5-morpholin-4-yl-3-quinolin-3-yl-N,N-bis[2-(2-trimethylsilylethoxy)butan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name6-bromo-5-morpholin-4-yl-3-quinolin-3-yl-N,N-bis[2-(2-trimethylsilylethoxy)butan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID66746117
Molecular FormulaC37H57BrN6O3Si2
Molecular Weight769.98 g/mol
Exact Mass768.32
IUPAC Name6-bromo-5-morpholin-4-yl-3-quinolin-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(N2CCOCC2)nc2c(-c3cnc4ccccc4c3)cnn12)C(C)(CC)OCC[Si](C)(C)C
InChIInChI=1S/C37H57BrN6O3Si2/c1-11-36(3,46-21-23-48(5,6)7)44(37(4,12-2)47-22-24-49(8,9)10)35-32(38)34(42-17-19-45-20-18-42)41-33-30(27-40-43(33)35)29-25-28-15-13-14-16-31(28)39-26-29/h13-16,25-27H,11-12,17-24H2,1-10H3
InChIKeyTVNNASVUXOZNCS-UHFFFAOYSA-N
XLogP9.31
TPSA77.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.98
LogP ≤ 59.31
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-morpholin-4-yl-3-quinolin-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-morpholin-4-yl-3-quinolin-3-yl-N,N-bis[2-(2-trimethylsilylethoxy)butan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine (CID 66746117) is 6-bromo-5-morpholin-4-yl-3-quinolin-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-morpholin-4-yl-3-quinolin-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-morpholin-4-yl-3-quinolin-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(N2CCOCC2)nc2c(-c3cnc4ccccc4c3)cnn12)C(C)(CC)OCC[Si](C)(C)C.
What is the InChIKey of 6-bromo-5-morpholin-4-yl-3-quinolin-3-yl-N,N-bis[2-(2-trimethylsilylethoxy)butan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is TVNNASVUXOZNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H57BrN6O3Si2/c1-11-36(3,46-21-23-48(5,6)7)44(37(4,12-2)47-22-24-49(8,9)10)35-32(38)34(42-17-19-45-20-18-42)41-33-30(27-40-43(33)35)29-25-28-15-13-14-16-31(28)39-26-29/h13-16,25-27H,11-12,17-24H2,1-10H3.
What are the key properties of 6-bromo-5-morpholin-4-yl-3-quinolin-3-yl-N,N-bis[2-(2-trimethylsilylethoxy)butan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine?
6-bromo-5-morpholin-4-yl-3-quinolin-3-yl-N,N-bis[2-(2-trimethylsilylethoxy)butan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 769.98 g/mol, XLogP of 9.31, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-morpholin-4-yl-3-quinolin-3-yl-N,N-bis[2-(2-trimethylsilylethoxy)butan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 66746117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).