2-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl]-5-methylsulfanyl-1,3-thiazole

C40H27F2N5S2 — CID 23537594

IUPAC2-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl]-5-methylsulfanyl-1,3-thiazole
SMILESCSc1cnc(-c2ncnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4c(F)cccc4F)cc23)s1
InChIInChI=1S/C40H27F2N5S2/c1-48-35-23-43-39(49-35)38-30-22-26(20-21-34(30)44-25-45-38)31-24-47(46-37(31)36-32(41)18-11-19-33(36)42)40(27-12-5-2-6-13-27,28-14-7-3-8-15-28)29-16-9-4-10-17-29/h2-25H,1H3
InChIKeyYSWCTGMNTXCCSW-UHFFFAOYSA-N
MW679.82 g/mol
LogP10.12
Rot. Bonds8

About 2-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl]-5-methylsulfanyl-1,3-thiazole

2-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl]-5-methylsulfanyl-1,3-thiazole (PubChem CID 23537594) has the molecular formula C40H27F2N5S2 and a molecular weight of 679.82 g/mol. Its IUPAC name is 2-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl]-5-methylsulfanyl-1,3-thiazole.

Molecular Properties

Compound Name2-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl]-5-methylsulfanyl-1,3-thiazole
PubChem CID23537594
Molecular FormulaC40H27F2N5S2
Molecular Weight679.82 g/mol
Exact Mass679.17
IUPAC Name2-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl]-5-methylsulfanyl-1,3-thiazole
SMILESCSc1cnc(-c2ncnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4c(F)cccc4F)cc23)s1
InChIInChI=1S/C40H27F2N5S2/c1-48-35-23-43-39(49-35)38-30-22-26(20-21-34(30)44-25-45-38)31-24-47(46-37(31)36-32(41)18-11-19-33(36)42)40(27-12-5-2-6-13-27,28-14-7-3-8-15-28)29-16-9-4-10-17-29/h2-25H,1H3
InChIKeyYSWCTGMNTXCCSW-UHFFFAOYSA-N
XLogP10.12
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.82
LogP ≤ 510.12
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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Related Compounds

2-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-methylsulfanyl-1,3-thiazole
CID 22031973
2-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl]-5-methylsulfonyl-1,3-thiazole
CID 23537623
4-(4-fluorophenyl)-6-[3-(4-methylsulfanylphenyl)-1-tritylpyrazol-4-yl]quinazoline
CID 22031504
4-(5-methylsulfanylthiophen-2-yl)-6-(3-nitro-1-tritylpyrazol-4-yl)quinazoline
CID 23537488
4-(5-methylsulfonylthiophen-2-yl)-6-(3-methyl-1-tritylpyrazol-4-yl)quinazoline
CID 22031641
4-bromo-3-(2,6-difluorophenyl)-1-tritylpyrazole
CID 22032496
6-[3-(4-methylsulfanylphenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine
CID 22031951
6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(4-methylpiperazin-1-yl)quinoline
CID 23537619
3-iodo-6-[3-(4-methylsulfanylphenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine
CID 22031268
[3-(2-fluorophenyl)-1-tritylpyrazol-4-yl]boronic acid
CID 22032291
4-[4-(2-fluoro-4-methylsulfanylphenoxy)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline
CID 68813579
(5-methylsulfonylthiophen-2-yl)-[1-[6-(3-methyl-1-tritylpyrazol-4-yl)quinazolin-4-yl]piperidin-4-yl]methanone
CID 23537567

Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl]-5-methylsulfanyl-1,3-thiazole?
The IUPAC name of 2-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl]-5-methylsulfanyl-1,3-thiazole (CID 23537594) is 2-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl]-5-methylsulfanyl-1,3-thiazole.
What is the SMILES notation for 2-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl]-5-methylsulfanyl-1,3-thiazole?
The canonical SMILES for 2-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl]-5-methylsulfanyl-1,3-thiazole is CSc1cnc(-c2ncnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4c(F)cccc4F)cc23)s1.
What is the InChIKey of 2-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl]-5-methylsulfanyl-1,3-thiazole?
The InChIKey is YSWCTGMNTXCCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H27F2N5S2/c1-48-35-23-43-39(49-35)38-30-22-26(20-21-34(30)44-25-45-38)31-24-47(46-37(31)36-32(41)18-11-19-33(36)42)40(27-12-5-2-6-13-27,28-14-7-3-8-15-28)29-16-9-4-10-17-29/h2-25H,1H3.
What are the key properties of 2-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl]-5-methylsulfanyl-1,3-thiazole?
2-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl]-5-methylsulfanyl-1,3-thiazole has a molecular weight of 679.82 g/mol, XLogP of 10.12, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl]-5-methylsulfanyl-1,3-thiazole is sourced from PubChem (CID 23537594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).