1-(3-bromophenyl)-4-[3-(2-methoxyphenyl)pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidine

C22H20BrN5O — CID 139014677

IUPAC1-(3-bromophenyl)-4-[3-(2-methoxyphenyl)pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidine
SMILESCOc1ccccc1C1CCN(c2ncnc3c2cnn3-c2cccc(Br)c2)C1
InChIInChI=1S/C22H20BrN5O/c1-29-20-8-3-2-7-18(20)15-9-10-27(13-15)21-19-12-26-28(22(19)25-14-24-21)17-6-4-5-16(23)11-17/h2-8,11-12,14-15H,9-10,13H2,1H3
InChIKeyAGFVTAGARQWTAA-UHFFFAOYSA-N
MW450.34 g/mol
LogP4.58
Rot. Bonds4

About 1-(3-bromophenyl)-4-[3-(2-methoxyphenyl)pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidine

1-(3-bromophenyl)-4-[3-(2-methoxyphenyl)pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidine (PubChem CID 139014677) has the molecular formula C22H20BrN5O and a molecular weight of 450.34 g/mol. Its IUPAC name is 1-(3-bromophenyl)-4-[3-(2-methoxyphenyl)pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name1-(3-bromophenyl)-4-[3-(2-methoxyphenyl)pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidine
PubChem CID139014677
Molecular FormulaC22H20BrN5O
Molecular Weight450.34 g/mol
Exact Mass449.09
IUPAC Name1-(3-bromophenyl)-4-[3-(2-methoxyphenyl)pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidine
SMILESCOc1ccccc1C1CCN(c2ncnc3c2cnn3-c2cccc(Br)c2)C1
InChIInChI=1S/C22H20BrN5O/c1-29-20-8-3-2-7-18(20)15-9-10-27(13-15)21-19-12-26-28(22(19)25-14-24-21)17-6-4-5-16(23)11-17/h2-8,11-12,14-15H,9-10,13H2,1H3
InChIKeyAGFVTAGARQWTAA-UHFFFAOYSA-N
XLogP4.58
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.34
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-4-[3-(2-methoxyphenyl)pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 1-(3-bromophenyl)-4-[3-(2-methoxyphenyl)pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidine (CID 139014677) is 1-(3-bromophenyl)-4-[3-(2-methoxyphenyl)pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 1-(3-bromophenyl)-4-[3-(2-methoxyphenyl)pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 1-(3-bromophenyl)-4-[3-(2-methoxyphenyl)pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidine is COc1ccccc1C1CCN(c2ncnc3c2cnn3-c2cccc(Br)c2)C1.
What is the InChIKey of 1-(3-bromophenyl)-4-[3-(2-methoxyphenyl)pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidine?
The InChIKey is AGFVTAGARQWTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN5O/c1-29-20-8-3-2-7-18(20)15-9-10-27(13-15)21-19-12-26-28(22(19)25-14-24-21)17-6-4-5-16(23)11-17/h2-8,11-12,14-15H,9-10,13H2,1H3.
What are the key properties of 1-(3-bromophenyl)-4-[3-(2-methoxyphenyl)pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidine?
1-(3-bromophenyl)-4-[3-(2-methoxyphenyl)pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidine has a molecular weight of 450.34 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-4-[3-(2-methoxyphenyl)pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 139014677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).