1-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-[3-(3-pyridin-4-yl-1-tritylpyrazolo[5,4-g]quinazolin-6-yl)pyrrolidin-1-yl]ethanone

C53H45FN10O — CID 66939769

IUPAC1-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-[3-(3-pyridin-4-yl-1-tritylpyrazolo[5,4-g]quinazolin-6-yl)pyrrolidin-1-yl]ethanone
SMILESO=C(CN1CCC(c2ncc3cc4c(cc3n2)c(-c2ccncc2)nn4C(c2ccccc2)(c2ccccc2)c2ccccc2)C1)N1CCN(c2ccc(-c3ncc(F)cn3)cc2)CC1
InChIInChI=1S/C53H45FN10O/c54-44-33-57-51(58-34-44)38-16-18-45(19-17-38)62-26-28-63(29-27-62)49(65)36-61-25-22-39(35-61)52-56-32-40-30-48-46(31-47(40)59-52)50(37-20-23-55-24-21-37)60-64(48)53(41-10-4-1-5-11-41,42-12-6-2-7-13-42)43-14-8-3-9-15-43/h1-21,23-24,30-34,39H,22,25-29,35-36H2
InChIKeyJDPQAVNVFJKPAF-UHFFFAOYSA-N
MW857.01 g/mol
LogP8.62
Rot. Bonds10

About 1-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-[3-(3-pyridin-4-yl-1-tritylpyrazolo[5,4-g]quinazolin-6-yl)pyrrolidin-1-yl]ethanone

1-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-[3-(3-pyridin-4-yl-1-tritylpyrazolo[5,4-g]quinazolin-6-yl)pyrrolidin-1-yl]ethanone (PubChem CID 66939769) has the molecular formula C53H45FN10O and a molecular weight of 857.01 g/mol. Its IUPAC name is 1-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-[3-(3-pyridin-4-yl-1-tritylpyrazolo[5,4-g]quinazolin-6-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-[3-(3-pyridin-4-yl-1-tritylpyrazolo[5,4-g]quinazolin-6-yl)pyrrolidin-1-yl]ethanone
PubChem CID66939769
Molecular FormulaC53H45FN10O
Molecular Weight857.01 g/mol
Exact Mass856.38
IUPAC Name1-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-[3-(3-pyridin-4-yl-1-tritylpyrazolo[5,4-g]quinazolin-6-yl)pyrrolidin-1-yl]ethanone
SMILESO=C(CN1CCC(c2ncc3cc4c(cc3n2)c(-c2ccncc2)nn4C(c2ccccc2)(c2ccccc2)c2ccccc2)C1)N1CCN(c2ccc(-c3ncc(F)cn3)cc2)CC1
InChIInChI=1S/C53H45FN10O/c54-44-33-57-51(58-34-44)38-16-18-45(19-17-38)62-26-28-63(29-27-62)49(65)36-61-25-22-39(35-61)52-56-32-40-30-48-46(31-47(40)59-52)50(37-20-23-55-24-21-37)60-64(48)53(41-10-4-1-5-11-41,42-12-6-2-7-13-42)43-14-8-3-9-15-43/h1-21,23-24,30-34,39H,22,25-29,35-36H2
InChIKeyJDPQAVNVFJKPAF-UHFFFAOYSA-N
XLogP8.62
TPSA109.06 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.01
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 1-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-[3-(3-pyridin-4-yl-1-tritylpyrazolo[5,4-g]quinazolin-6-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-[3-(3-pyridin-4-yl-1-tritylpyrazolo[5,4-g]quinazolin-6-yl)pyrrolidin-1-yl]ethanone (CID 66939769) is 1-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-[3-(3-pyridin-4-yl-1-tritylpyrazolo[5,4-g]quinazolin-6-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-[3-(3-pyridin-4-yl-1-tritylpyrazolo[5,4-g]quinazolin-6-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-[3-(3-pyridin-4-yl-1-tritylpyrazolo[5,4-g]quinazolin-6-yl)pyrrolidin-1-yl]ethanone is O=C(CN1CCC(c2ncc3cc4c(cc3n2)c(-c2ccncc2)nn4C(c2ccccc2)(c2ccccc2)c2ccccc2)C1)N1CCN(c2ccc(-c3ncc(F)cn3)cc2)CC1.
What is the InChIKey of 1-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-[3-(3-pyridin-4-yl-1-tritylpyrazolo[5,4-g]quinazolin-6-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is JDPQAVNVFJKPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H45FN10O/c54-44-33-57-51(58-34-44)38-16-18-45(19-17-38)62-26-28-63(29-27-62)49(65)36-61-25-22-39(35-61)52-56-32-40-30-48-46(31-47(40)59-52)50(37-20-23-55-24-21-37)60-64(48)53(41-10-4-1-5-11-41,42-12-6-2-7-13-42)43-14-8-3-9-15-43/h1-21,23-24,30-34,39H,22,25-29,35-36H2.
What are the key properties of 1-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-[3-(3-pyridin-4-yl-1-tritylpyrazolo[5,4-g]quinazolin-6-yl)pyrrolidin-1-yl]ethanone?
1-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-[3-(3-pyridin-4-yl-1-tritylpyrazolo[5,4-g]quinazolin-6-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 857.01 g/mol, XLogP of 8.62, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-[3-(3-pyridin-4-yl-1-tritylpyrazolo[5,4-g]quinazolin-6-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 66939769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).