4-amino-6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide

C33H36ClFN6O3Si — CID 163272188

IUPAC4-amino-6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide
SMILESCc1ccc2c(Nc3cccc(Cl)c3F)nccc2c1NC(=O)c1cc(OCCO[Si](C)(C)C(C)(C)C)cc2c(N)ncnc12
InChIInChI=1S/C33H36ClFN6O3Si/c1-19-10-11-22-21(12-13-37-31(22)40-26-9-7-8-25(34)27(26)35)28(19)41-32(42)24-17-20(16-23-29(24)38-18-39-30(23)36)43-14-15-44-45(5,6)33(2,3)4/h7-13,16-18H,14-15H2,1-6H3,(H,37,40)(H,41,42)(H2,36,38,39)
InChIKeyZRILNKFTMZLNHK-UHFFFAOYSA-N
MW647.23 g/mol
LogP8.26
Rot. Bonds9

About 4-amino-6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide

4-amino-6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide (PubChem CID 163272188) has the molecular formula C33H36ClFN6O3Si and a molecular weight of 647.23 g/mol. Its IUPAC name is 4-amino-6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-amino-6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide
PubChem CID163272188
Molecular FormulaC33H36ClFN6O3Si
Molecular Weight647.23 g/mol
Exact Mass646.23
IUPAC Name4-amino-6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide
SMILESCc1ccc2c(Nc3cccc(Cl)c3F)nccc2c1NC(=O)c1cc(OCCO[Si](C)(C)C(C)(C)C)cc2c(N)ncnc12
InChIInChI=1S/C33H36ClFN6O3Si/c1-19-10-11-22-21(12-13-37-31(22)40-26-9-7-8-25(34)27(26)35)28(19)41-32(42)24-17-20(16-23-29(24)38-18-39-30(23)36)43-14-15-44-45(5,6)33(2,3)4/h7-13,16-18H,14-15H2,1-6H3,(H,37,40)(H,41,42)(H2,36,38,39)
InChIKeyZRILNKFTMZLNHK-UHFFFAOYSA-N
XLogP8.26
TPSA124.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.23
LogP ≤ 58.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 4-amino-6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide?
The IUPAC name of 4-amino-6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide (CID 163272188) is 4-amino-6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide.
What is the SMILES notation for 4-amino-6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide?
The canonical SMILES for 4-amino-6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide is Cc1ccc2c(Nc3cccc(Cl)c3F)nccc2c1NC(=O)c1cc(OCCO[Si](C)(C)C(C)(C)C)cc2c(N)ncnc12.
What is the InChIKey of 4-amino-6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide?
The InChIKey is ZRILNKFTMZLNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClFN6O3Si/c1-19-10-11-22-21(12-13-37-31(22)40-26-9-7-8-25(34)27(26)35)28(19)41-32(42)24-17-20(16-23-29(24)38-18-39-30(23)36)43-14-15-44-45(5,6)33(2,3)4/h7-13,16-18H,14-15H2,1-6H3,(H,37,40)(H,41,42)(H2,36,38,39).
What are the key properties of 4-amino-6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide?
4-amino-6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide has a molecular weight of 647.23 g/mol, XLogP of 8.26, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide is sourced from PubChem (CID 163272188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).