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

C29H35ClFN7O2Si — CID 171659868

IUPAC[7-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]methanol
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(CO)c5cnn(COCC[Si](C)(C)C)c45)ncc3Cl)cc2n1C(C)C
InChIInChI=1S/C29H35ClFN7O2Si/c1-17(2)38-18(3)34-27-23(31)11-20(12-25(27)38)26-22(30)14-32-29(36-26)35-24-8-7-19(15-39)21-13-33-37(28(21)24)16-40-9-10-41(4,5)6/h7-8,11-14,17,39H,9-10,15-16H2,1-6H3,(H,32,35,36)
InChIKeyRZJZZWKYHIZMKN-UHFFFAOYSA-N
MW596.18 g/mol
LogP7.07
Rot. Bonds10

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

[7-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]methanol (PubChem CID 171659868) has the molecular formula C29H35ClFN7O2Si and a molecular weight of 596.18 g/mol. Its IUPAC name is [7-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]methanol.

Molecular Properties

Compound Name[7-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]methanol
PubChem CID171659868
Molecular FormulaC29H35ClFN7O2Si
Molecular Weight596.18 g/mol
Exact Mass595.23
IUPAC Name[7-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]methanol
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(CO)c5cnn(COCC[Si](C)(C)C)c45)ncc3Cl)cc2n1C(C)C
InChIInChI=1S/C29H35ClFN7O2Si/c1-17(2)38-18(3)34-27-23(31)11-20(12-25(27)38)26-22(30)14-32-29(36-26)35-24-8-7-19(15-39)21-13-33-37(28(21)24)16-40-9-10-41(4,5)6/h7-8,11-14,17,39H,9-10,15-16H2,1-6H3,(H,32,35,36)
InChIKeyRZJZZWKYHIZMKN-UHFFFAOYSA-N
XLogP7.07
TPSA102.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.18
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 [7-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]methanol?
The IUPAC name of [7-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]methanol (CID 171659868) is [7-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]methanol.
What is the SMILES notation for [7-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]methanol?
The canonical SMILES for [7-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]methanol is Cc1nc2c(F)cc(-c3nc(Nc4ccc(CO)c5cnn(COCC[Si](C)(C)C)c45)ncc3Cl)cc2n1C(C)C.
What is the InChIKey of [7-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]methanol?
The InChIKey is RZJZZWKYHIZMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClFN7O2Si/c1-17(2)38-18(3)34-27-23(31)11-20(12-25(27)38)26-22(30)14-32-29(36-26)35-24-8-7-19(15-39)21-13-33-37(28(21)24)16-40-9-10-41(4,5)6/h7-8,11-14,17,39H,9-10,15-16H2,1-6H3,(H,32,35,36).
What are the key properties of [7-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]methanol?
[7-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]methanol has a molecular weight of 596.18 g/mol, XLogP of 7.07, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]methanol is sourced from PubChem (CID 171659868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).