N-[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-1-(2-trimethylsilylethoxymethyl)indazol-7-amine

C35H47ClFN9OSi — CID 171661127

IUPACN-[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-1-(2-trimethylsilylethoxymethyl)indazol-7-amine
SMILESCCN1CCN(Cc2ccc(Nc3ncc(Cl)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)c3c2cnn3COCC[Si](C)(C)C)CC1
InChIInChI=1S/C35H47ClFN9OSi/c1-8-43-11-13-44(14-12-43)21-25-9-10-30(34-27(25)19-39-45(34)22-47-15-16-48(5,6)7)41-35-38-20-28(36)32(42-35)26-17-29(37)33-31(18-26)46(23(2)3)24(4)40-33/h9-10,17-20,23H,8,11-16,21-22H2,1-7H3,(H,38,41,42)
InChIKeyQRCQWNTYWPUZGX-UHFFFAOYSA-N
MW692.36 g/mol
LogP7.72
Rot. Bonds12

About N-[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-1-(2-trimethylsilylethoxymethyl)indazol-7-amine

N-[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-1-(2-trimethylsilylethoxymethyl)indazol-7-amine (PubChem CID 171661127) has the molecular formula C35H47ClFN9OSi and a molecular weight of 692.36 g/mol. Its IUPAC name is N-[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-1-(2-trimethylsilylethoxymethyl)indazol-7-amine.

Molecular Properties

Compound NameN-[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-1-(2-trimethylsilylethoxymethyl)indazol-7-amine
PubChem CID171661127
Molecular FormulaC35H47ClFN9OSi
Molecular Weight692.36 g/mol
Exact Mass691.33
IUPAC NameN-[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-1-(2-trimethylsilylethoxymethyl)indazol-7-amine
SMILESCCN1CCN(Cc2ccc(Nc3ncc(Cl)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)c3c2cnn3COCC[Si](C)(C)C)CC1
InChIInChI=1S/C35H47ClFN9OSi/c1-8-43-11-13-44(14-12-43)21-25-9-10-30(34-27(25)19-39-45(34)22-47-15-16-48(5,6)7)41-35-38-20-28(36)32(42-35)26-17-29(37)33-31(18-26)46(23(2)3)24(4)40-33/h9-10,17-20,23H,8,11-16,21-22H2,1-7H3,(H,38,41,42)
InChIKeyQRCQWNTYWPUZGX-UHFFFAOYSA-N
XLogP7.72
TPSA89.16 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.36
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-1-(2-trimethylsilylethoxymethyl)indazol-7-amine?
The IUPAC name of N-[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-1-(2-trimethylsilylethoxymethyl)indazol-7-amine (CID 171661127) is N-[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-1-(2-trimethylsilylethoxymethyl)indazol-7-amine.
What is the SMILES notation for N-[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-1-(2-trimethylsilylethoxymethyl)indazol-7-amine?
The canonical SMILES for N-[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-1-(2-trimethylsilylethoxymethyl)indazol-7-amine is CCN1CCN(Cc2ccc(Nc3ncc(Cl)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)c3c2cnn3COCC[Si](C)(C)C)CC1.
What is the InChIKey of N-[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-1-(2-trimethylsilylethoxymethyl)indazol-7-amine?
The InChIKey is QRCQWNTYWPUZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47ClFN9OSi/c1-8-43-11-13-44(14-12-43)21-25-9-10-30(34-27(25)19-39-45(34)22-47-15-16-48(5,6)7)41-35-38-20-28(36)32(42-35)26-17-29(37)33-31(18-26)46(23(2)3)24(4)40-33/h9-10,17-20,23H,8,11-16,21-22H2,1-7H3,(H,38,41,42).
What are the key properties of N-[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-1-(2-trimethylsilylethoxymethyl)indazol-7-amine?
N-[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-1-(2-trimethylsilylethoxymethyl)indazol-7-amine has a molecular weight of 692.36 g/mol, XLogP of 7.72, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-1-(2-trimethylsilylethoxymethyl)indazol-7-amine is sourced from PubChem (CID 171661127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).