8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloro-N-[3-(methylsulfanylmethyl)phenyl]quinazolin-2-amine

C28H38ClN3O2SSi — CID 169088963

IUPAC8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloro-N-[3-(methylsulfanylmethyl)phenyl]quinazolin-2-amine
SMILESCSCc1cccc(Nc2ncc3ccc(Cl)c(OC4CCC(O[Si](C)(C)C(C)(C)C)CC4)c3n2)c1
InChIInChI=1S/C28H38ClN3O2SSi/c1-28(2,3)36(5,6)34-23-13-11-22(12-14-23)33-26-24(29)15-10-20-17-30-27(32-25(20)26)31-21-9-7-8-19(16-21)18-35-4/h7-10,15-17,22-23H,11-14,18H2,1-6H3,(H,30,31,32)
InChIKeyWIZCTLSGBMEEIC-UHFFFAOYSA-N
MW544.24 g/mol
LogP8.60
Rot. Bonds8

About 8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloro-N-[3-(methylsulfanylmethyl)phenyl]quinazolin-2-amine

8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloro-N-[3-(methylsulfanylmethyl)phenyl]quinazolin-2-amine (PubChem CID 169088963) has the molecular formula C28H38ClN3O2SSi and a molecular weight of 544.24 g/mol. Its IUPAC name is 8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloro-N-[3-(methylsulfanylmethyl)phenyl]quinazolin-2-amine.

Molecular Properties

Compound Name8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloro-N-[3-(methylsulfanylmethyl)phenyl]quinazolin-2-amine
PubChem CID169088963
Molecular FormulaC28H38ClN3O2SSi
Molecular Weight544.24 g/mol
Exact Mass543.21
IUPAC Name8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloro-N-[3-(methylsulfanylmethyl)phenyl]quinazolin-2-amine
SMILESCSCc1cccc(Nc2ncc3ccc(Cl)c(OC4CCC(O[Si](C)(C)C(C)(C)C)CC4)c3n2)c1
InChIInChI=1S/C28H38ClN3O2SSi/c1-28(2,3)36(5,6)34-23-13-11-22(12-14-23)33-26-24(29)15-10-20-17-30-27(32-25(20)26)31-21-9-7-8-19(16-21)18-35-4/h7-10,15-17,22-23H,11-14,18H2,1-6H3,(H,30,31,32)
InChIKeyWIZCTLSGBMEEIC-UHFFFAOYSA-N
XLogP8.60
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.24
LogP ≤ 58.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-N-[3-(methylsulfanylmethyl)phenyl]quinazolin-2-amine
CID 169088932
8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloro-N-[3-(methylsulfanylmethyl)-4-morpholin-4-ylphenyl]quinazolin-2-amine
CID 169088960
4-[7-chloro-2-[3-(methylsulfonylmethyl)anilino]quinazolin-8-yl]oxycyclohexan-1-ol
CID 169088953
7-bromo-8-cyclobutyloxy-N-[2-(methylsulfanylmethyl)-4-pyridinyl]quinazolin-2-amine
CID 171812193
N-[[3-[[7-ethenyl-8-(4-hydroxycyclohexyl)oxyquinazolin-2-yl]amino]phenyl]methylidene]methanesulfonamide
CID 175922699
5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-N-[3-(methylsulfanylmethyl)phenyl]pyrimidin-2-amine
CID 121284309
4-[7-fluoro-2-(quinolin-6-ylamino)quinazolin-8-yl]oxycyclohexan-1-ol
CID 122513551
N-(3-morpholin-4-ylphenyl)-8-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-2-amine
CID 67101733
4-[2-(3H-benzimidazol-5-ylamino)-7-bromoquinazolin-8-yl]oxycyclohexan-1-ol
CID 122513583
5-chloro-8-N-(1-methylpiperidin-4-yl)-2-N-phenylquinazoline-2,8-diamine
CID 173100889
1-[3-[[8-(piperazine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]phenyl]propan-2-one
CID 160610269
2-chloro-4-[(5-chloro-8-piperidin-4-yloxyquinazolin-2-yl)amino]benzoic acid
CID 59199229

Frequently Asked Questions

What is the IUPAC name of 8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloro-N-[3-(methylsulfanylmethyl)phenyl]quinazolin-2-amine?
The IUPAC name of 8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloro-N-[3-(methylsulfanylmethyl)phenyl]quinazolin-2-amine (CID 169088963) is 8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloro-N-[3-(methylsulfanylmethyl)phenyl]quinazolin-2-amine.
What is the SMILES notation for 8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloro-N-[3-(methylsulfanylmethyl)phenyl]quinazolin-2-amine?
The canonical SMILES for 8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloro-N-[3-(methylsulfanylmethyl)phenyl]quinazolin-2-amine is CSCc1cccc(Nc2ncc3ccc(Cl)c(OC4CCC(O[Si](C)(C)C(C)(C)C)CC4)c3n2)c1.
What is the InChIKey of 8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloro-N-[3-(methylsulfanylmethyl)phenyl]quinazolin-2-amine?
The InChIKey is WIZCTLSGBMEEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClN3O2SSi/c1-28(2,3)36(5,6)34-23-13-11-22(12-14-23)33-26-24(29)15-10-20-17-30-27(32-25(20)26)31-21-9-7-8-19(16-21)18-35-4/h7-10,15-17,22-23H,11-14,18H2,1-6H3,(H,30,31,32).
What are the key properties of 8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloro-N-[3-(methylsulfanylmethyl)phenyl]quinazolin-2-amine?
8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloro-N-[3-(methylsulfanylmethyl)phenyl]quinazolin-2-amine has a molecular weight of 544.24 g/mol, XLogP of 8.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloro-N-[3-(methylsulfanylmethyl)phenyl]quinazolin-2-amine is sourced from PubChem (CID 169088963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).