1-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-[(3R)-3-[3-(4-methoxyphenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]pyrrolidin-1-yl]ethanone

C36H34FN9O2 — CID 25134127

IUPAC1-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-[(3R)-3-[3-(4-methoxyphenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]pyrrolidin-1-yl]ethanone
SMILESCOc1ccc(-c2n[nH]c3cc4cnc([C@@H]5CCN(CC(=O)N6CCN(c7ccc(-c8ncc(F)cn8)cc7)CC6)C5)nc4cc23)cc1
InChIInChI=1S/C36H34FN9O2/c1-48-29-8-4-23(5-9-29)34-30-17-31-26(16-32(30)42-43-34)18-38-36(41-31)25-10-11-44(21-25)22-33(47)46-14-12-45(13-15-46)28-6-2-24(3-7-28)35-39-19-27(37)20-40-35/h2-9,16-20,25H,10-15,21-22H2,1H3,(H,42,43)/t25-/m1/s1
InChIKeyGVLCTVHOZPQXHZ-RUZDIDTESA-N
MW643.73 g/mol
LogP4.92
Rot. Bonds7

About 1-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-[(3R)-3-[3-(4-methoxyphenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]pyrrolidin-1-yl]ethanone

1-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-[(3R)-3-[3-(4-methoxyphenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]pyrrolidin-1-yl]ethanone (PubChem CID 25134127) has the molecular formula C36H34FN9O2 and a molecular weight of 643.73 g/mol. Its IUPAC name is 1-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-[(3R)-3-[3-(4-methoxyphenyl)-1H-pyrazolo[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-[(3R)-3-[3-(4-methoxyphenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]pyrrolidin-1-yl]ethanone
PubChem CID25134127
Molecular FormulaC36H34FN9O2
Molecular Weight643.73 g/mol
Exact Mass643.28
IUPAC Name1-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-[(3R)-3-[3-(4-methoxyphenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]pyrrolidin-1-yl]ethanone
SMILESCOc1ccc(-c2n[nH]c3cc4cnc([C@@H]5CCN(CC(=O)N6CCN(c7ccc(-c8ncc(F)cn8)cc7)CC6)C5)nc4cc23)cc1
InChIInChI=1S/C36H34FN9O2/c1-48-29-8-4-23(5-9-29)34-30-17-31-26(16-32(30)42-43-34)18-38-36(41-31)25-10-11-44(21-25)22-33(47)46-14-12-45(13-15-46)28-6-2-24(3-7-28)35-39-19-27(37)20-40-35/h2-9,16-20,25H,10-15,21-22H2,1H3,(H,42,43)/t25-/m1/s1
InChIKeyGVLCTVHOZPQXHZ-RUZDIDTESA-N
XLogP4.92
TPSA116.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.73
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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-[(3R)-3-[3-(4-methoxyphenyl)-1H-pyrazolo[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-[(3R)-3-[3-(4-methoxyphenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]pyrrolidin-1-yl]ethanone (CID 25134127) is 1-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-[(3R)-3-[3-(4-methoxyphenyl)-1H-pyrazolo[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-[(3R)-3-[3-(4-methoxyphenyl)-1H-pyrazolo[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-[(3R)-3-[3-(4-methoxyphenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]pyrrolidin-1-yl]ethanone is COc1ccc(-c2n[nH]c3cc4cnc([C@@H]5CCN(CC(=O)N6CCN(c7ccc(-c8ncc(F)cn8)cc7)CC6)C5)nc4cc23)cc1.
What is the InChIKey of 1-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-[(3R)-3-[3-(4-methoxyphenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is GVLCTVHOZPQXHZ-RUZDIDTESA-N. The full InChI is InChI=1S/C36H34FN9O2/c1-48-29-8-4-23(5-9-29)34-30-17-31-26(16-32(30)42-43-34)18-38-36(41-31)25-10-11-44(21-25)22-33(47)46-14-12-45(13-15-46)28-6-2-24(3-7-28)35-39-19-27(37)20-40-35/h2-9,16-20,25H,10-15,21-22H2,1H3,(H,42,43)/t25-/m1/s1.
What are the key properties of 1-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-[(3R)-3-[3-(4-methoxyphenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]pyrrolidin-1-yl]ethanone?
1-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-[(3R)-3-[3-(4-methoxyphenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 643.73 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-[(3R)-3-[3-(4-methoxyphenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 25134127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).