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

C27H37ClN4O2SSi — CID 169088917

IUPAC8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloro-N-[4-(methylsulfanylmethyl)-2-pyridinyl]quinazolin-2-amine
SMILESCSCc1ccnc(Nc2ncc3ccc(Cl)c(OC4CCC(O[Si](C)(C)C(C)(C)C)CC4)c3n2)c1
InChIInChI=1S/C27H37ClN4O2SSi/c1-27(2,3)36(5,6)34-21-10-8-20(9-11-21)33-25-22(28)12-7-19-16-30-26(32-24(19)25)31-23-15-18(17-35-4)13-14-29-23/h7,12-16,20-21H,8-11,17H2,1-6H3,(H,29,30,31,32)
InChIKeyHHCHPJIGHRXSCR-UHFFFAOYSA-N
MW545.23 g/mol
LogP8.00
Rot. Bonds8

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

8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloro-N-[4-(methylsulfanylmethyl)-2-pyridinyl]quinazolin-2-amine (PubChem CID 169088917) has the molecular formula C27H37ClN4O2SSi and a molecular weight of 545.23 g/mol. Its IUPAC name is 8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloro-N-[4-(methylsulfanylmethyl)-2-pyridinyl]quinazolin-2-amine.

Molecular Properties

Compound Name8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloro-N-[4-(methylsulfanylmethyl)-2-pyridinyl]quinazolin-2-amine
PubChem CID169088917
Molecular FormulaC27H37ClN4O2SSi
Molecular Weight545.23 g/mol
Exact Mass544.21
IUPAC Name8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloro-N-[4-(methylsulfanylmethyl)-2-pyridinyl]quinazolin-2-amine
SMILESCSCc1ccnc(Nc2ncc3ccc(Cl)c(OC4CCC(O[Si](C)(C)C(C)(C)C)CC4)c3n2)c1
InChIInChI=1S/C27H37ClN4O2SSi/c1-27(2,3)36(5,6)34-21-10-8-20(9-11-21)33-25-22(28)12-7-19-16-30-26(32-24(19)25)31-23-15-18(17-35-4)13-14-29-23/h7,12-16,20-21H,8-11,17H2,1-6H3,(H,29,30,31,32)
InChIKeyHHCHPJIGHRXSCR-UHFFFAOYSA-N
XLogP8.00
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.23
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloro-N-[4-(methylsulfanylmethyl)-2-pyridinyl]quinazolin-2-amine?
The IUPAC name of 8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloro-N-[4-(methylsulfanylmethyl)-2-pyridinyl]quinazolin-2-amine (CID 169088917) is 8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloro-N-[4-(methylsulfanylmethyl)-2-pyridinyl]quinazolin-2-amine.
What is the SMILES notation for 8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloro-N-[4-(methylsulfanylmethyl)-2-pyridinyl]quinazolin-2-amine?
The canonical SMILES for 8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloro-N-[4-(methylsulfanylmethyl)-2-pyridinyl]quinazolin-2-amine is CSCc1ccnc(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-[4-(methylsulfanylmethyl)-2-pyridinyl]quinazolin-2-amine?
The InChIKey is HHCHPJIGHRXSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37ClN4O2SSi/c1-27(2,3)36(5,6)34-21-10-8-20(9-11-21)33-25-22(28)12-7-19-16-30-26(32-24(19)25)31-23-15-18(17-35-4)13-14-29-23/h7,12-16,20-21H,8-11,17H2,1-6H3,(H,29,30,31,32).
What are the key properties of 8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloro-N-[4-(methylsulfanylmethyl)-2-pyridinyl]quinazolin-2-amine?
8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloro-N-[4-(methylsulfanylmethyl)-2-pyridinyl]quinazolin-2-amine has a molecular weight of 545.23 g/mol, XLogP of 8.00, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloro-N-[4-(methylsulfanylmethyl)-2-pyridinyl]quinazolin-2-amine is sourced from PubChem (CID 169088917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).