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

C22H21N5O — CID 130426843

IUPAC3-(4-phenoxyphenyl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrazolo[3,4-d]pyrimidine
SMILESc1ccc(Oc2ccc(-c3nn(C[C@@H]4CCNC4)c4ncncc34)cc2)cc1
InChIInChI=1S/C22H21N5O/c1-2-4-18(5-3-1)28-19-8-6-17(7-9-19)21-20-13-24-15-25-22(20)27(26-21)14-16-10-11-23-12-16/h1-9,13,15-16,23H,10-12,14H2/t16-/m1/s1
InChIKeyVCCFLMWZSKCERV-MRXNPFEDSA-N
MW371.44 g/mol
LogP3.90
Rot. Bonds5

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

3-(4-phenoxyphenyl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrazolo[3,4-d]pyrimidine (PubChem CID 130426843) has the molecular formula C22H21N5O and a molecular weight of 371.44 g/mol. Its IUPAC name is 3-(4-phenoxyphenyl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name3-(4-phenoxyphenyl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrazolo[3,4-d]pyrimidine
PubChem CID130426843
Molecular FormulaC22H21N5O
Molecular Weight371.44 g/mol
Exact Mass371.17
IUPAC Name3-(4-phenoxyphenyl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrazolo[3,4-d]pyrimidine
SMILESc1ccc(Oc2ccc(-c3nn(C[C@@H]4CCNC4)c4ncncc34)cc2)cc1
InChIInChI=1S/C22H21N5O/c1-2-4-18(5-3-1)28-19-8-6-17(7-9-19)21-20-13-24-15-25-22(20)27(26-21)14-16-10-11-23-12-16/h1-9,13,15-16,23H,10-12,14H2/t16-/m1/s1
InChIKeyVCCFLMWZSKCERV-MRXNPFEDSA-N
XLogP3.90
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethane;1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidine
CID 161118826
3-(4-phenoxyphenyl)-1-(1-piperidin-4-ylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidine
CID 141059419
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
ethane;1-[3-[[3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]but-2-yn-1-one
CID 159658228
1-[(2S)-2-[[3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 130408963
1-[(3R)-1-ethylpyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidine
CID 130426717
5-chloro-4-phenoxy-1-(pyrrolidin-3-ylmethyl)pyrazole
CID 117231908
1-[(2S)-2-methyl-2-[[3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 130408984
N-[2-[[3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide
CID 130409147
3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine
CID 130427009
1-[(2R)-2-[[3-[4-(3-methylphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 138538944
3-(4-phenoxyphenyl)-1-[1-[[1-(piperidin-4-ylmethyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 167479993

Frequently Asked Questions

What is the IUPAC name of 3-(4-phenoxyphenyl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 3-(4-phenoxyphenyl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrazolo[3,4-d]pyrimidine (CID 130426843) is 3-(4-phenoxyphenyl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 3-(4-phenoxyphenyl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 3-(4-phenoxyphenyl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrazolo[3,4-d]pyrimidine is c1ccc(Oc2ccc(-c3nn(C[C@@H]4CCNC4)c4ncncc34)cc2)cc1.
What is the InChIKey of 3-(4-phenoxyphenyl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrazolo[3,4-d]pyrimidine?
The InChIKey is VCCFLMWZSKCERV-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H21N5O/c1-2-4-18(5-3-1)28-19-8-6-17(7-9-19)21-20-13-24-15-25-22(20)27(26-21)14-16-10-11-23-12-16/h1-9,13,15-16,23H,10-12,14H2/t16-/m1/s1.
What are the key properties of 3-(4-phenoxyphenyl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrazolo[3,4-d]pyrimidine?
3-(4-phenoxyphenyl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrazolo[3,4-d]pyrimidine has a molecular weight of 371.44 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenoxyphenyl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 130426843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).