7-bromo-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-chloro-5,8-difluoro-N-[(4-isocyano-1-methylpyrazol-5-yl)methyl]-2-methylsulfanylquinazolin-4-amine

C23H28BrClF2N6OSSi — CID 176724896

IUPAC7-bromo-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-chloro-5,8-difluoro-N-[(4-isocyano-1-methylpyrazol-5-yl)methyl]-2-methylsulfanylquinazolin-4-amine
SMILES[C-]#[N+]c1cnn(C)c1CN(CCO[Si](C)(C)C(C)(C)C)c1nc(SC)nc2c(F)c(Br)c(Cl)c(F)c12
InChIInChI=1S/C23H28BrClF2N6OSSi/c1-23(2,3)36(7,8)34-10-9-33(12-14-13(28-4)11-29-32(14)5)21-15-18(26)17(25)16(24)19(27)20(15)30-22(31-21)35-6/h11H,9-10,12H2,1-3,5-8H3
InChIKeyHXGUQKPBSYGJBA-UHFFFAOYSA-N
MW618.02 g/mol
LogP7.36
Rot. Bonds8

About 7-bromo-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-chloro-5,8-difluoro-N-[(4-isocyano-1-methylpyrazol-5-yl)methyl]-2-methylsulfanylquinazolin-4-amine

7-bromo-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-chloro-5,8-difluoro-N-[(4-isocyano-1-methylpyrazol-5-yl)methyl]-2-methylsulfanylquinazolin-4-amine (PubChem CID 176724896) has the molecular formula C23H28BrClF2N6OSSi and a molecular weight of 618.02 g/mol. Its IUPAC name is 7-bromo-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-chloro-5,8-difluoro-N-[(4-isocyano-1-methylpyrazol-5-yl)methyl]-2-methylsulfanylquinazolin-4-amine.

Molecular Properties

Compound Name7-bromo-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-chloro-5,8-difluoro-N-[(4-isocyano-1-methylpyrazol-5-yl)methyl]-2-methylsulfanylquinazolin-4-amine
PubChem CID176724896
Molecular FormulaC23H28BrClF2N6OSSi
Molecular Weight618.02 g/mol
Exact Mass616.07
IUPAC Name7-bromo-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-chloro-5,8-difluoro-N-[(4-isocyano-1-methylpyrazol-5-yl)methyl]-2-methylsulfanylquinazolin-4-amine
SMILES[C-]#[N+]c1cnn(C)c1CN(CCO[Si](C)(C)C(C)(C)C)c1nc(SC)nc2c(F)c(Br)c(Cl)c(F)c12
InChIInChI=1S/C23H28BrClF2N6OSSi/c1-23(2,3)36(7,8)34-10-9-33(12-14-13(28-4)11-29-32(14)5)21-15-18(26)17(25)16(24)19(27)20(15)30-22(31-21)35-6/h11H,9-10,12H2,1-3,5-8H3
InChIKeyHXGUQKPBSYGJBA-UHFFFAOYSA-N
XLogP7.36
TPSA60.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.02
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-chloro-5,8-difluoro-N-[(4-isocyano-1-methylpyrazol-5-yl)methyl]-2-methylsulfanylquinazolin-4-amine?
The IUPAC name of 7-bromo-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-chloro-5,8-difluoro-N-[(4-isocyano-1-methylpyrazol-5-yl)methyl]-2-methylsulfanylquinazolin-4-amine (CID 176724896) is 7-bromo-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-chloro-5,8-difluoro-N-[(4-isocyano-1-methylpyrazol-5-yl)methyl]-2-methylsulfanylquinazolin-4-amine.
What is the SMILES notation for 7-bromo-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-chloro-5,8-difluoro-N-[(4-isocyano-1-methylpyrazol-5-yl)methyl]-2-methylsulfanylquinazolin-4-amine?
The canonical SMILES for 7-bromo-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-chloro-5,8-difluoro-N-[(4-isocyano-1-methylpyrazol-5-yl)methyl]-2-methylsulfanylquinazolin-4-amine is [C-]#[N+]c1cnn(C)c1CN(CCO[Si](C)(C)C(C)(C)C)c1nc(SC)nc2c(F)c(Br)c(Cl)c(F)c12.
What is the InChIKey of 7-bromo-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-chloro-5,8-difluoro-N-[(4-isocyano-1-methylpyrazol-5-yl)methyl]-2-methylsulfanylquinazolin-4-amine?
The InChIKey is HXGUQKPBSYGJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrClF2N6OSSi/c1-23(2,3)36(7,8)34-10-9-33(12-14-13(28-4)11-29-32(14)5)21-15-18(26)17(25)16(24)19(27)20(15)30-22(31-21)35-6/h11H,9-10,12H2,1-3,5-8H3.
What are the key properties of 7-bromo-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-chloro-5,8-difluoro-N-[(4-isocyano-1-methylpyrazol-5-yl)methyl]-2-methylsulfanylquinazolin-4-amine?
7-bromo-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-chloro-5,8-difluoro-N-[(4-isocyano-1-methylpyrazol-5-yl)methyl]-2-methylsulfanylquinazolin-4-amine has a molecular weight of 618.02 g/mol, XLogP of 7.36, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-chloro-5,8-difluoro-N-[(4-isocyano-1-methylpyrazol-5-yl)methyl]-2-methylsulfanylquinazolin-4-amine is sourced from PubChem (CID 176724896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).