(2R)-2-[(2S)-4-[5-fluoro-3-(hydroxymethyl)-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol

C21H27FN6O2 — CID 53354478

IUPAC(2R)-2-[(2S)-4-[5-fluoro-3-(hydroxymethyl)-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol
SMILESCC(C)[C@@](C)(O)[C@@H]1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2CO)CCN1
InChIInChI=1S/C21H27FN6O2/c1-12(2)21(3,30)16-10-28(8-7-23-16)20-13(11-29)9-15(22)18(25-20)17-14-5-4-6-24-19(14)27-26-17/h4-6,9,12,16,23,29-30H,7-8,10-11H2,1-3H3,(H,24,26,27)/t16-,21+/m0/s1
InChIKeyZWFTUJOJJZSCMP-HRAATJIYSA-N
MW414.49 g/mol
LogP1.84
Rot. Bonds5

About (2R)-2-[(2S)-4-[5-fluoro-3-(hydroxymethyl)-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol

(2R)-2-[(2S)-4-[5-fluoro-3-(hydroxymethyl)-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol (PubChem CID 53354478) has the molecular formula C21H27FN6O2 and a molecular weight of 414.49 g/mol. Its IUPAC name is (2R)-2-[(2S)-4-[5-fluoro-3-(hydroxymethyl)-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol.

Molecular Properties

Compound Name(2R)-2-[(2S)-4-[5-fluoro-3-(hydroxymethyl)-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol
PubChem CID53354478
Molecular FormulaC21H27FN6O2
Molecular Weight414.49 g/mol
Exact Mass414.22
IUPAC Name(2R)-2-[(2S)-4-[5-fluoro-3-(hydroxymethyl)-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol
SMILESCC(C)[C@@](C)(O)[C@@H]1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2CO)CCN1
InChIInChI=1S/C21H27FN6O2/c1-12(2)21(3,30)16-10-28(8-7-23-16)20-13(11-29)9-15(22)18(25-20)17-14-5-4-6-24-19(14)27-26-17/h4-6,9,12,16,23,29-30H,7-8,10-11H2,1-3H3,(H,24,26,27)/t16-,21+/m0/s1
InChIKeyZWFTUJOJJZSCMP-HRAATJIYSA-N
XLogP1.84
TPSA110.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2R)-2-[(2S)-4-[5-fluoro-3-(hydroxymethyl)-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

2-(5-fluoro-2-pyridinyl)-3-(1H-pyrazolo[3,4-b]pyridin-4-yl)-6,6-bis(trideuteriomethyl)-4,7-dihydropyrazolo[5,1-c][1,4]oxazine
CID 162760083
(R)-2-((S)-4-(3,5-difluoro-6-(1H-pyrazolo[3,4-b]pyridin-3-yl)pyridin-2-yl)piperazin-2-yl)-3-methylbutan-2-ol
CID 53308750
(R)-2-((S)-4-(3-chloro-5-fluoro-6-(1H-pyrazolo[3,4-b]pyridin-3-yl)pyridin-2-yl)piperazin-2-yl)-3-methylbutan-2-ol
CID 53354074
5-Fluoro-2-[(3S)-3-[(1R)-1-hydroxy-1,2-dimethylpropyl]-1-piperazinyl]-6-(1H-pyrazolo[3,4-b]pyridin-3-yl)-3-pyridinecarbonitrile
CID 53354075
[4-[[5-(3-Propan-2-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-2-pyridinyl]methanol
CID 59186268
5-fluoro-2-[(3S)-3-[(2R)-2-hydroxy-3-methylbutan-2-yl]piperazin-1-yl]-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyridin-3-ol
CID 136250327
(2R)-2-[(2S)-4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol
CID 71583135
(2S)-2-[(2S)-4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol
CID 71583137
3-[3-fluoro-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
CID 67949700
3-[3-fluoro-6-[(3R,5S)-3-methyl-5-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
CID 67949769
3-[3-fluoro-6-[(3R)-3-(methoxymethyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
CID 67949771
3-[3-fluoro-6-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
CID 67949780

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S)-4-[5-fluoro-3-(hydroxymethyl)-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol?
The IUPAC name of (2R)-2-[(2S)-4-[5-fluoro-3-(hydroxymethyl)-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol (CID 53354478) is (2R)-2-[(2S)-4-[5-fluoro-3-(hydroxymethyl)-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol.
What is the SMILES notation for (2R)-2-[(2S)-4-[5-fluoro-3-(hydroxymethyl)-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol?
The canonical SMILES for (2R)-2-[(2S)-4-[5-fluoro-3-(hydroxymethyl)-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol is CC(C)[C@@](C)(O)[C@@H]1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2CO)CCN1.
What is the InChIKey of (2R)-2-[(2S)-4-[5-fluoro-3-(hydroxymethyl)-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol?
The InChIKey is ZWFTUJOJJZSCMP-HRAATJIYSA-N. The full InChI is InChI=1S/C21H27FN6O2/c1-12(2)21(3,30)16-10-28(8-7-23-16)20-13(11-29)9-15(22)18(25-20)17-14-5-4-6-24-19(14)27-26-17/h4-6,9,12,16,23,29-30H,7-8,10-11H2,1-3H3,(H,24,26,27)/t16-,21+/m0/s1.
What are the key properties of (2R)-2-[(2S)-4-[5-fluoro-3-(hydroxymethyl)-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol?
(2R)-2-[(2S)-4-[5-fluoro-3-(hydroxymethyl)-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol has a molecular weight of 414.49 g/mol, XLogP of 1.84, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S)-4-[5-fluoro-3-(hydroxymethyl)-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol is sourced from PubChem (CID 53354478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).