ethyl 2-[4-[3-[N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-chlorophenyl]carbamimidoyl]-4-(cyclopentylamino)pyrrolo[1,2-b]pyridazin-6-yl]phenoxy]acetate

C35H44ClN5O4Si — CID 163375345

IUPACethyl 2-[4-[3-[N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-chlorophenyl]carbamimidoyl]-4-(cyclopentylamino)pyrrolo[1,2-b]pyridazin-6-yl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(-c2cc3c(NC4CCCC4)c(/C(N)=N/c4ccc(O[Si](C)(C)C(C)(C)C)cc4Cl)cnn3c2)cc1
InChIInChI=1S/C35H44ClN5O4Si/c1-7-43-32(42)22-44-26-14-12-23(13-15-26)24-18-31-33(39-25-10-8-9-11-25)28(20-38-41(31)21-24)34(37)40-30-17-16-27(19-29(30)36)45-46(5,6)35(2,3)4/h12-21,25,39H,7-11,22H2,1-6H3,(H2,37,40)
InChIKeyKGCUXHUAOYFSRK-UHFFFAOYSA-N
MW662.31 g/mol
LogP8.37
Rot. Bonds11

About ethyl 2-[4-[3-[N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-chlorophenyl]carbamimidoyl]-4-(cyclopentylamino)pyrrolo[1,2-b]pyridazin-6-yl]phenoxy]acetate

ethyl 2-[4-[3-[N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-chlorophenyl]carbamimidoyl]-4-(cyclopentylamino)pyrrolo[1,2-b]pyridazin-6-yl]phenoxy]acetate (PubChem CID 163375345) has the molecular formula C35H44ClN5O4Si and a molecular weight of 662.31 g/mol. Its IUPAC name is ethyl 2-[4-[3-[N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-chlorophenyl]carbamimidoyl]-4-(cyclopentylamino)pyrrolo[1,2-b]pyridazin-6-yl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[3-[N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-chlorophenyl]carbamimidoyl]-4-(cyclopentylamino)pyrrolo[1,2-b]pyridazin-6-yl]phenoxy]acetate
PubChem CID163375345
Molecular FormulaC35H44ClN5O4Si
Molecular Weight662.31 g/mol
Exact Mass661.29
IUPAC Nameethyl 2-[4-[3-[N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-chlorophenyl]carbamimidoyl]-4-(cyclopentylamino)pyrrolo[1,2-b]pyridazin-6-yl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(-c2cc3c(NC4CCCC4)c(/C(N)=N/c4ccc(O[Si](C)(C)C(C)(C)C)cc4Cl)cnn3c2)cc1
InChIInChI=1S/C35H44ClN5O4Si/c1-7-43-32(42)22-44-26-14-12-23(13-15-26)24-18-31-33(39-25-10-8-9-11-25)28(20-38-41(31)21-24)34(37)40-30-17-16-27(19-29(30)36)45-46(5,6)35(2,3)4/h12-21,25,39H,7-11,22H2,1-6H3,(H2,37,40)
InChIKeyKGCUXHUAOYFSRK-UHFFFAOYSA-N
XLogP8.37
TPSA112.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.31
LogP ≤ 58.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 ethyl 2-[4-[3-[N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-chlorophenyl]carbamimidoyl]-4-(cyclopentylamino)pyrrolo[1,2-b]pyridazin-6-yl]phenoxy]acetate?
The IUPAC name of ethyl 2-[4-[3-[N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-chlorophenyl]carbamimidoyl]-4-(cyclopentylamino)pyrrolo[1,2-b]pyridazin-6-yl]phenoxy]acetate (CID 163375345) is ethyl 2-[4-[3-[N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-chlorophenyl]carbamimidoyl]-4-(cyclopentylamino)pyrrolo[1,2-b]pyridazin-6-yl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[3-[N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-chlorophenyl]carbamimidoyl]-4-(cyclopentylamino)pyrrolo[1,2-b]pyridazin-6-yl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[3-[N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-chlorophenyl]carbamimidoyl]-4-(cyclopentylamino)pyrrolo[1,2-b]pyridazin-6-yl]phenoxy]acetate is CCOC(=O)COc1ccc(-c2cc3c(NC4CCCC4)c(/C(N)=N/c4ccc(O[Si](C)(C)C(C)(C)C)cc4Cl)cnn3c2)cc1.
What is the InChIKey of ethyl 2-[4-[3-[N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-chlorophenyl]carbamimidoyl]-4-(cyclopentylamino)pyrrolo[1,2-b]pyridazin-6-yl]phenoxy]acetate?
The InChIKey is KGCUXHUAOYFSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44ClN5O4Si/c1-7-43-32(42)22-44-26-14-12-23(13-15-26)24-18-31-33(39-25-10-8-9-11-25)28(20-38-41(31)21-24)34(37)40-30-17-16-27(19-29(30)36)45-46(5,6)35(2,3)4/h12-21,25,39H,7-11,22H2,1-6H3,(H2,37,40).
What are the key properties of ethyl 2-[4-[3-[N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-chlorophenyl]carbamimidoyl]-4-(cyclopentylamino)pyrrolo[1,2-b]pyridazin-6-yl]phenoxy]acetate?
ethyl 2-[4-[3-[N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-chlorophenyl]carbamimidoyl]-4-(cyclopentylamino)pyrrolo[1,2-b]pyridazin-6-yl]phenoxy]acetate has a molecular weight of 662.31 g/mol, XLogP of 8.37, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[3-[N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-chlorophenyl]carbamimidoyl]-4-(cyclopentylamino)pyrrolo[1,2-b]pyridazin-6-yl]phenoxy]acetate is sourced from PubChem (CID 163375345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).