(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol

C28H33BFN7O3 — CID 163256201

IUPAC(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
SMILESCC1(C)OB(c2cc3c(N4CCN(c5ncc([C@@](C)(O)c6ccc(F)cc6)cn5)CC4)ncnc3[nH]2)OC1(C)C
InChIInChI=1S/C28H33BFN7O3/c1-26(2)27(3,4)40-29(39-26)22-14-21-23(35-22)33-17-34-24(21)36-10-12-37(13-11-36)25-31-15-19(16-32-25)28(5,38)18-6-8-20(30)9-7-18/h6-9,14-17,38H,10-13H2,1-5H3,(H,33,34,35)/t28-/m0/s1
InChIKeyDNYWDSGIHLHREI-NDEPHWFRSA-N
MW545.43 g/mol
LogP2.77
Rot. Bonds5

About (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol

(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol (PubChem CID 163256201) has the molecular formula C28H33BFN7O3 and a molecular weight of 545.43 g/mol. Its IUPAC name is (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
PubChem CID163256201
Molecular FormulaC28H33BFN7O3
Molecular Weight545.43 g/mol
Exact Mass545.27
IUPAC Name(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
SMILESCC1(C)OB(c2cc3c(N4CCN(c5ncc([C@@](C)(O)c6ccc(F)cc6)cn5)CC4)ncnc3[nH]2)OC1(C)C
InChIInChI=1S/C28H33BFN7O3/c1-26(2)27(3,4)40-29(39-26)22-14-21-23(35-22)33-17-34-24(21)36-10-12-37(13-11-36)25-31-15-19(16-32-25)28(5,38)18-6-8-20(30)9-7-18/h6-9,14-17,38H,10-13H2,1-5H3,(H,33,34,35)/t28-/m0/s1
InChIKeyDNYWDSGIHLHREI-NDEPHWFRSA-N
XLogP2.77
TPSA112.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.43
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[4-[4-[5-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]-2-methylpropan-1-ol
CID 163256151
[1-[4-[4-[4-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]cyclopropyl]methanol
CID 167019549
1-[[4-[4-[4-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]methyl]cyclopropan-1-ol
CID 167019529
(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(2-methyl-1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 118032923
4-[4-(4-fluorophenyl)piperazin-1-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidine
CID 110430797
6,7-dimethoxy-4-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]quinazoline
CID 123317794
(1S)-1-(2,4-difluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 118032890
(1R)-1-(2,4-difluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 118032892
(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine
CID 167607209
(1R)-1-(4-chlorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 118032916
(1R)-1-[4-[4-[6-(4-cyclopropylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]phenyl]-1-(4-fluorophenyl)ethanol
CID 159544356
4-[4-[5-[2-(4-fluorophenyl)propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine
CID 118032872

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol?
The IUPAC name of (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol (CID 163256201) is (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol.
What is the SMILES notation for (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol?
The canonical SMILES for (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol is CC1(C)OB(c2cc3c(N4CCN(c5ncc([C@@](C)(O)c6ccc(F)cc6)cn5)CC4)ncnc3[nH]2)OC1(C)C.
What is the InChIKey of (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol?
The InChIKey is DNYWDSGIHLHREI-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H33BFN7O3/c1-26(2)27(3,4)40-29(39-26)22-14-21-23(35-22)33-17-34-24(21)36-10-12-37(13-11-36)25-31-15-19(16-32-25)28(5,38)18-6-8-20(30)9-7-18/h6-9,14-17,38H,10-13H2,1-5H3,(H,33,34,35)/t28-/m0/s1.
What are the key properties of (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol?
(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol has a molecular weight of 545.43 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol is sourced from PubChem (CID 163256201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).