4-[[1-[(2R,3S,4R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]-3-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]benzonitrile

C23H21N7O3 — CID 57226005

IUPAC4-[[1-[(2R,3S,4R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]-3-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2ncnc3c2c(-c2ccccc2)nn3[C@@H]2O[C@H](CN)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C23H21N7O3/c24-10-13-6-8-15(9-7-13)28-21-17-18(14-4-2-1-3-5-14)29-30(22(17)27-12-26-21)23-20(32)19(31)16(11-25)33-23/h1-9,12,16,19-20,23,31-32H,11,25H2,(H,26,27,28)/t16-,19+,20+,23-/m1/s1
InChIKeySTBBQAOVQSDCJF-KNLNXMFASA-N
MW443.47 g/mol
LogP1.69
Rot. Bonds5

About 4-[[1-[(2R,3S,4R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]-3-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]benzonitrile

4-[[1-[(2R,3S,4R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]-3-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]benzonitrile (PubChem CID 57226005) has the molecular formula C23H21N7O3 and a molecular weight of 443.47 g/mol. Its IUPAC name is 4-[[1-[(2R,3S,4R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]-3-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[1-[(2R,3S,4R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]-3-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]benzonitrile
PubChem CID57226005
Molecular FormulaC23H21N7O3
Molecular Weight443.47 g/mol
Exact Mass443.17
IUPAC Name4-[[1-[(2R,3S,4R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]-3-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2ncnc3c2c(-c2ccccc2)nn3[C@@H]2O[C@H](CN)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C23H21N7O3/c24-10-13-6-8-15(9-7-13)28-21-17-18(14-4-2-1-3-5-14)29-30(22(17)27-12-26-21)23-20(32)19(31)16(11-25)33-23/h1-9,12,16,19-20,23,31-32H,11,25H2,(H,26,27,28)/t16-,19+,20+,23-/m1/s1
InChIKeySTBBQAOVQSDCJF-KNLNXMFASA-N
XLogP1.69
TPSA155.13 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R,3S,4R,5R)-2-[4-(4-fluoroanilino)-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57167769
(2R,3R,4S,5S)-2-[4-anilino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-methyloxolane-3,4-diol
CID 67639634
(2R,3R,4S,5R)-2-methyl-5-(4-methyl-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)oxolane-3,4-diol
CID 57308566
(2R,3R,4S,5S)-2-(4-anilino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(fluoromethyl)oxolane-3,4-diol
CID 57301565
4-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidine-3-carbonitrile
CID 46874991
(2R,4R,5R)-2-(6-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11957679
(2R,3R,4S,5S)-2-[4-[4-[2-(dimethylamino)ethyl]anilino]-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 18664751
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(4-phenoxyanilino)purin-9-yl]oxolane-3,4-diol
CID 101388306
(2R,3S,4R,5R)-2-(aminomethyl)-5-[6-(2-phenylethylamino)purin-9-yl]oxolane-3,4-diol;hydrochloride
CID 121486836
(2S,3S,4R,5R)-2-(hydroxymethyl)-5-[5-phenyl-4-[4-(1-piperazin-1-ylethyl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
CID 18664739
(2R,3R,4S,5R)-2-[4-anilino-5-(2-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57123360
2-[4-(4-fluoroanilino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol
CID 54091951

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(2R,3S,4R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]-3-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 4-[[1-[(2R,3S,4R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]-3-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]benzonitrile (CID 57226005) is 4-[[1-[(2R,3S,4R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]-3-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[1-[(2R,3S,4R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]-3-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 4-[[1-[(2R,3S,4R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]-3-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]benzonitrile is N#Cc1ccc(Nc2ncnc3c2c(-c2ccccc2)nn3[C@@H]2O[C@H](CN)[C@H](O)[C@@H]2O)cc1.
What is the InChIKey of 4-[[1-[(2R,3S,4R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]-3-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is STBBQAOVQSDCJF-KNLNXMFASA-N. The full InChI is InChI=1S/C23H21N7O3/c24-10-13-6-8-15(9-7-13)28-21-17-18(14-4-2-1-3-5-14)29-30(22(17)27-12-26-21)23-20(32)19(31)16(11-25)33-23/h1-9,12,16,19-20,23,31-32H,11,25H2,(H,26,27,28)/t16-,19+,20+,23-/m1/s1.
What are the key properties of 4-[[1-[(2R,3S,4R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]-3-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]benzonitrile?
4-[[1-[(2R,3S,4R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]-3-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 443.47 g/mol, XLogP of 1.69, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(2R,3S,4R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]-3-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 57226005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).