1-[(3R)-1-ethylpyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidine

C23H23N5O — CID 130426717

IUPAC1-[(3R)-1-ethylpyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidine
SMILESCCN1CC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3cncnc32)C1
InChIInChI=1S/C23H23N5O/c1-2-27-13-12-18(15-27)28-23-21(14-24-16-25-23)22(26-28)17-8-10-20(11-9-17)29-19-6-4-3-5-7-19/h3-11,14,16,18H,2,12-13,15H2,1H3/t18-/m1/s1
InChIKeyQLNUSUMXTUFCMV-GOSISDBHSA-N
MW385.47 g/mol
LogP4.55
Rot. Bonds5

About 1-[(3R)-1-ethylpyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidine

1-[(3R)-1-ethylpyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidine (PubChem CID 130426717) has the molecular formula C23H23N5O and a molecular weight of 385.47 g/mol. Its IUPAC name is 1-[(3R)-1-ethylpyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name1-[(3R)-1-ethylpyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidine
PubChem CID130426717
Molecular FormulaC23H23N5O
Molecular Weight385.47 g/mol
Exact Mass385.19
IUPAC Name1-[(3R)-1-ethylpyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidine
SMILESCCN1CC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3cncnc32)C1
InChIInChI=1S/C23H23N5O/c1-2-27-13-12-18(15-27)28-23-21(14-24-16-25-23)22(26-28)17-8-10-20(11-9-17)29-19-6-4-3-5-7-19/h3-11,14,16,18H,2,12-13,15H2,1H3/t18-/m1/s1
InChIKeyQLNUSUMXTUFCMV-GOSISDBHSA-N
XLogP4.55
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine
CID 130427009
3-(4-phenoxyphenyl)-1-(1-piperidin-4-ylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidine
CID 141059419
ethane;1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidine
CID 161118826
3-(2-fluoro-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine
CID 130426911
3-(4-phenoxyphenyl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrazolo[3,4-d]pyrimidine
CID 130426843
3-(4-phenoxyphenyl)-1-[1-[2-(2-propoxyethoxy)ethyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 167479991
1-(2-ethyl-2-azaspiro[3.5]nonan-7-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 166940606
1-[(3R)-3-[3-[4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 130409142
ethane;1-[3-[[3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]but-2-yn-1-one
CID 159658228
ethane;1-[(3S)-3-[[3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]but-2-yn-1-one
CID 159658227
1-(1-methylazetidin-3-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 163550222
1-[(2S)-2-[[3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 130408963

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-ethylpyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 1-[(3R)-1-ethylpyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidine (CID 130426717) is 1-[(3R)-1-ethylpyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 1-[(3R)-1-ethylpyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 1-[(3R)-1-ethylpyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidine is CCN1CC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3cncnc32)C1.
What is the InChIKey of 1-[(3R)-1-ethylpyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidine?
The InChIKey is QLNUSUMXTUFCMV-GOSISDBHSA-N. The full InChI is InChI=1S/C23H23N5O/c1-2-27-13-12-18(15-27)28-23-21(14-24-16-25-23)22(26-28)17-8-10-20(11-9-17)29-19-6-4-3-5-7-19/h3-11,14,16,18H,2,12-13,15H2,1H3/t18-/m1/s1.
What are the key properties of 1-[(3R)-1-ethylpyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidine?
1-[(3R)-1-ethylpyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidine has a molecular weight of 385.47 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-ethylpyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 130426717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).