6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-chloro-5-fluorophenyl]-4-[(5-hydroxy-2-adamantyl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide

C30H38BrClFN5O2Si — CID 163375467

IUPAC6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-chloro-5-fluorophenyl]-4-[(5-hydroxy-2-adamantyl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESCC(C)(C)[Si](C)(C)Oc1cc(Cl)c(/N=C(/N)c2cnn3cc(Br)cc3c2NC2C3CC4CC2CC(O)(C4)C3)cc1F
InChIInChI=1S/C30H38BrClFN5O2Si/c1-29(2,3)41(4,5)40-25-9-21(32)23(10-22(25)33)36-28(34)20-14-35-38-15-19(31)8-24(38)27(20)37-26-17-6-16-7-18(26)13-30(39,11-16)12-17/h8-10,14-18,26,37,39H,6-7,11-13H2,1-5H3,(H2,34,36)
InChIKeyFFQFLSRTENEGHW-UHFFFAOYSA-N
MW663.11 g/mol
LogP7.66
Rot. Bonds6

About 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-chloro-5-fluorophenyl]-4-[(5-hydroxy-2-adamantyl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide

6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-chloro-5-fluorophenyl]-4-[(5-hydroxy-2-adamantyl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163375467) has the molecular formula C30H38BrClFN5O2Si and a molecular weight of 663.11 g/mol. Its IUPAC name is 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-chloro-5-fluorophenyl]-4-[(5-hydroxy-2-adamantyl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

Compound Name6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-chloro-5-fluorophenyl]-4-[(5-hydroxy-2-adamantyl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
PubChem CID163375467
Molecular FormulaC30H38BrClFN5O2Si
Molecular Weight663.11 g/mol
Exact Mass661.17
IUPAC Name6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-chloro-5-fluorophenyl]-4-[(5-hydroxy-2-adamantyl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESCC(C)(C)[Si](C)(C)Oc1cc(Cl)c(/N=C(/N)c2cnn3cc(Br)cc3c2NC2C3CC4CC2CC(O)(C4)C3)cc1F
InChIInChI=1S/C30H38BrClFN5O2Si/c1-29(2,3)41(4,5)40-25-9-21(32)23(10-22(25)33)36-28(34)20-14-35-38-15-19(31)8-24(38)27(20)37-26-17-6-16-7-18(26)13-30(39,11-16)12-17/h8-10,14-18,26,37,39H,6-7,11-13H2,1-5H3,(H2,34,36)
InChIKeyFFQFLSRTENEGHW-UHFFFAOYSA-N
XLogP7.66
TPSA97.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.11
LogP ≤ 57.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-chloro-5-fluorophenyl]-4-[(5-hydroxy-2-adamantyl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The IUPAC name of 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-chloro-5-fluorophenyl]-4-[(5-hydroxy-2-adamantyl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163375467) is 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-chloro-5-fluorophenyl]-4-[(5-hydroxy-2-adamantyl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide.
What is the SMILES notation for 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-chloro-5-fluorophenyl]-4-[(5-hydroxy-2-adamantyl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The canonical SMILES for 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-chloro-5-fluorophenyl]-4-[(5-hydroxy-2-adamantyl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide is CC(C)(C)[Si](C)(C)Oc1cc(Cl)c(/N=C(/N)c2cnn3cc(Br)cc3c2NC2C3CC4CC2CC(O)(C4)C3)cc1F.
What is the InChIKey of 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-chloro-5-fluorophenyl]-4-[(5-hydroxy-2-adamantyl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The InChIKey is FFQFLSRTENEGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38BrClFN5O2Si/c1-29(2,3)41(4,5)40-25-9-21(32)23(10-22(25)33)36-28(34)20-14-35-38-15-19(31)8-24(38)27(20)37-26-17-6-16-7-18(26)13-30(39,11-16)12-17/h8-10,14-18,26,37,39H,6-7,11-13H2,1-5H3,(H2,34,36).
What are the key properties of 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-chloro-5-fluorophenyl]-4-[(5-hydroxy-2-adamantyl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-chloro-5-fluorophenyl]-4-[(5-hydroxy-2-adamantyl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 663.11 g/mol, XLogP of 7.66, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-chloro-5-fluorophenyl]-4-[(5-hydroxy-2-adamantyl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163375467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).