6-cyclopropyl-2-ethylsulfanyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-4-[(2-methylpropan-2-yl)oxy]-8-[(1S)-1-phenylethoxy]quinazoline

C52H49FN4O2S — CID 169179975

IUPAC6-cyclopropyl-2-ethylsulfanyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-4-[(2-methylpropan-2-yl)oxy]-8-[(1S)-1-phenylethoxy]quinazoline
SMILESCCSc1nc(OC(C)(C)C)c2cc(C3CC3)c(-c3c(C)c(F)cc4nn(C(c5ccccc5)(c5ccccc5)c5ccccc5)cc34)c(O[C@@H](C)c3ccccc3)c2n1
InChIInChI=1S/C52H49FN4O2S/c1-7-60-50-54-47-41(49(55-50)59-51(4,5)6)30-40(36-28-29-36)46(48(47)58-34(3)35-20-12-8-13-21-35)45-33(2)43(53)31-44-42(45)32-57(56-44)52(37-22-14-9-15-23-37,38-24-16-10-17-25-38)39-26-18-11-19-27-39/h8-27,30-32,34,36H,7,28-29H2,1-6H3/t34-/m0/s1
InChIKeyMJOJUAAEQPDNIL-UMSFTDKQSA-N
MW813.06 g/mol
LogP13.24
Rot. Bonds12

About 6-cyclopropyl-2-ethylsulfanyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-4-[(2-methylpropan-2-yl)oxy]-8-[(1S)-1-phenylethoxy]quinazoline

6-cyclopropyl-2-ethylsulfanyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-4-[(2-methylpropan-2-yl)oxy]-8-[(1S)-1-phenylethoxy]quinazoline (PubChem CID 169179975) has the molecular formula C52H49FN4O2S and a molecular weight of 813.06 g/mol. Its IUPAC name is 6-cyclopropyl-2-ethylsulfanyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-4-[(2-methylpropan-2-yl)oxy]-8-[(1S)-1-phenylethoxy]quinazoline.

Molecular Properties

Compound Name6-cyclopropyl-2-ethylsulfanyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-4-[(2-methylpropan-2-yl)oxy]-8-[(1S)-1-phenylethoxy]quinazoline
PubChem CID169179975
Molecular FormulaC52H49FN4O2S
Molecular Weight813.06 g/mol
Exact Mass812.36
IUPAC Name6-cyclopropyl-2-ethylsulfanyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-4-[(2-methylpropan-2-yl)oxy]-8-[(1S)-1-phenylethoxy]quinazoline
SMILESCCSc1nc(OC(C)(C)C)c2cc(C3CC3)c(-c3c(C)c(F)cc4nn(C(c5ccccc5)(c5ccccc5)c5ccccc5)cc34)c(O[C@@H](C)c3ccccc3)c2n1
InChIInChI=1S/C52H49FN4O2S/c1-7-60-50-54-47-41(49(55-50)59-51(4,5)6)30-40(36-28-29-36)46(48(47)58-34(3)35-20-12-8-13-21-35)45-33(2)43(53)31-44-42(45)32-57(56-44)52(37-22-14-9-15-23-37,38-24-16-10-17-25-38)39-26-18-11-19-27-39/h8-27,30-32,34,36H,7,28-29H2,1-6H3/t34-/m0/s1
InChIKeyMJOJUAAEQPDNIL-UMSFTDKQSA-N
XLogP13.24
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.06
LogP ≤ 513.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-2-ethylsulfanyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-4-[(2-methylpropan-2-yl)oxy]-8-[(1S)-1-phenylethoxy]quinazoline?
The IUPAC name of 6-cyclopropyl-2-ethylsulfanyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-4-[(2-methylpropan-2-yl)oxy]-8-[(1S)-1-phenylethoxy]quinazoline (CID 169179975) is 6-cyclopropyl-2-ethylsulfanyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-4-[(2-methylpropan-2-yl)oxy]-8-[(1S)-1-phenylethoxy]quinazoline.
What is the SMILES notation for 6-cyclopropyl-2-ethylsulfanyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-4-[(2-methylpropan-2-yl)oxy]-8-[(1S)-1-phenylethoxy]quinazoline?
The canonical SMILES for 6-cyclopropyl-2-ethylsulfanyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-4-[(2-methylpropan-2-yl)oxy]-8-[(1S)-1-phenylethoxy]quinazoline is CCSc1nc(OC(C)(C)C)c2cc(C3CC3)c(-c3c(C)c(F)cc4nn(C(c5ccccc5)(c5ccccc5)c5ccccc5)cc34)c(O[C@@H](C)c3ccccc3)c2n1.
What is the InChIKey of 6-cyclopropyl-2-ethylsulfanyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-4-[(2-methylpropan-2-yl)oxy]-8-[(1S)-1-phenylethoxy]quinazoline?
The InChIKey is MJOJUAAEQPDNIL-UMSFTDKQSA-N. The full InChI is InChI=1S/C52H49FN4O2S/c1-7-60-50-54-47-41(49(55-50)59-51(4,5)6)30-40(36-28-29-36)46(48(47)58-34(3)35-20-12-8-13-21-35)45-33(2)43(53)31-44-42(45)32-57(56-44)52(37-22-14-9-15-23-37,38-24-16-10-17-25-38)39-26-18-11-19-27-39/h8-27,30-32,34,36H,7,28-29H2,1-6H3/t34-/m0/s1.
What are the key properties of 6-cyclopropyl-2-ethylsulfanyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-4-[(2-methylpropan-2-yl)oxy]-8-[(1S)-1-phenylethoxy]quinazoline?
6-cyclopropyl-2-ethylsulfanyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-4-[(2-methylpropan-2-yl)oxy]-8-[(1S)-1-phenylethoxy]quinazoline has a molecular weight of 813.06 g/mol, XLogP of 13.24, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-2-ethylsulfanyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-4-[(2-methylpropan-2-yl)oxy]-8-[(1S)-1-phenylethoxy]quinazoline is sourced from PubChem (CID 169179975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).