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

C32H45ClN4O3SSi — CID 169088960

IUPAC8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloro-N-[3-(methylsulfanylmethyl)-4-morpholin-4-ylphenyl]quinazolin-2-amine
SMILESCSCc1cc(Nc2ncc3ccc(Cl)c(OC4CCC(O[Si](C)(C)C(C)(C)C)CC4)c3n2)ccc1N1CCOCC1
InChIInChI=1S/C32H45ClN4O3SSi/c1-32(2,3)42(5,6)40-26-11-9-25(10-12-26)39-30-27(33)13-7-22-20-34-31(36-29(22)30)35-24-8-14-28(23(19-24)21-41-4)37-15-17-38-18-16-37/h7-8,13-14,19-20,25-26H,9-12,15-18,21H2,1-6H3,(H,34,35,36)
InChIKeyIRWNCORRPDPZAO-UHFFFAOYSA-N
MW629.34 g/mol
LogP8.44
Rot. Bonds9

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

8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloro-N-[3-(methylsulfanylmethyl)-4-morpholin-4-ylphenyl]quinazolin-2-amine (PubChem CID 169088960) has the molecular formula C32H45ClN4O3SSi and a molecular weight of 629.34 g/mol. Its IUPAC name is 8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloro-N-[3-(methylsulfanylmethyl)-4-morpholin-4-ylphenyl]quinazolin-2-amine.

Molecular Properties

Compound Name8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloro-N-[3-(methylsulfanylmethyl)-4-morpholin-4-ylphenyl]quinazolin-2-amine
PubChem CID169088960
Molecular FormulaC32H45ClN4O3SSi
Molecular Weight629.34 g/mol
Exact Mass628.27
IUPAC Name8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloro-N-[3-(methylsulfanylmethyl)-4-morpholin-4-ylphenyl]quinazolin-2-amine
SMILESCSCc1cc(Nc2ncc3ccc(Cl)c(OC4CCC(O[Si](C)(C)C(C)(C)C)CC4)c3n2)ccc1N1CCOCC1
InChIInChI=1S/C32H45ClN4O3SSi/c1-32(2,3)42(5,6)40-26-11-9-25(10-12-26)39-30-27(33)13-7-22-20-34-31(36-29(22)30)35-24-8-14-28(23(19-24)21-41-4)37-15-17-38-18-16-37/h7-8,13-14,19-20,25-26H,9-12,15-18,21H2,1-6H3,(H,34,35,36)
InChIKeyIRWNCORRPDPZAO-UHFFFAOYSA-N
XLogP8.44
TPSA68.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.34
LogP ≤ 58.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

5-chloro-8-cyclohexyloxy-N-(3-fluoro-4-morpholin-4-ylphenyl)quinazolin-2-amine
CID 68364983
8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-N-[2-(methylsulfanylmethyl)-4-pyridinyl]-7-(trifluoromethyl)quinazolin-2-amine
CID 169088924
8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloro-5-fluoro-N-[3-(methylsulfinylmethyl)phenyl]quinazolin-2-amine
CID 169088928
8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-fluoro-N-[2-(methylsulfanylmethyl)-4-pyridinyl]quinazolin-2-amine
CID 169088936
Tert-butyl-[4-(2,7-dichloro-5-fluoroquinazolin-8-yl)oxycyclohexyl]oxy-dimethylsilane
CID 169088955
8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloro-N-[2-fluoro-5-(methylsulfanylmethyl)phenyl]quinazolin-2-amine
CID 169088956
8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-fluoro-N-[3-(methylsulfanylmethyl)phenyl]quinazolin-2-amine
CID 169088957
8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-N-[3-fluoro-5-(methylsulfanylmethyl)phenyl]quinazolin-2-amine
CID 169088990
N-(3-chloro-4-morpholin-4-ylphenyl)-8-piperidin-4-yloxyquinazolin-2-amine
CID 67101595
N-(3-chlorophenyl)-8-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-2-amine
CID 67101820
5-chloro-8-[2-(ethylamino)ethoxy]-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine
CID 70920891
8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-N-[4-chloro-3-(methylsulfanylmethyl)phenyl]quinazolin-2-amine
CID 169088913

Frequently Asked Questions

What is the IUPAC name of 8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloro-N-[3-(methylsulfanylmethyl)-4-morpholin-4-ylphenyl]quinazolin-2-amine?
The IUPAC name of 8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloro-N-[3-(methylsulfanylmethyl)-4-morpholin-4-ylphenyl]quinazolin-2-amine (CID 169088960) is 8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloro-N-[3-(methylsulfanylmethyl)-4-morpholin-4-ylphenyl]quinazolin-2-amine.
What is the SMILES notation for 8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloro-N-[3-(methylsulfanylmethyl)-4-morpholin-4-ylphenyl]quinazolin-2-amine?
The canonical SMILES for 8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloro-N-[3-(methylsulfanylmethyl)-4-morpholin-4-ylphenyl]quinazolin-2-amine is CSCc1cc(Nc2ncc3ccc(Cl)c(OC4CCC(O[Si](C)(C)C(C)(C)C)CC4)c3n2)ccc1N1CCOCC1.
What is the InChIKey of 8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloro-N-[3-(methylsulfanylmethyl)-4-morpholin-4-ylphenyl]quinazolin-2-amine?
The InChIKey is IRWNCORRPDPZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45ClN4O3SSi/c1-32(2,3)42(5,6)40-26-11-9-25(10-12-26)39-30-27(33)13-7-22-20-34-31(36-29(22)30)35-24-8-14-28(23(19-24)21-41-4)37-15-17-38-18-16-37/h7-8,13-14,19-20,25-26H,9-12,15-18,21H2,1-6H3,(H,34,35,36).
What are the key properties of 8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloro-N-[3-(methylsulfanylmethyl)-4-morpholin-4-ylphenyl]quinazolin-2-amine?
8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloro-N-[3-(methylsulfanylmethyl)-4-morpholin-4-ylphenyl]quinazolin-2-amine has a molecular weight of 629.34 g/mol, XLogP of 8.44, 9 rotatable bonds, 1 hydrogen bond donors, and 8 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)-4-morpholin-4-ylphenyl]quinazolin-2-amine is sourced from PubChem (CID 169088960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).