3-[4-amino-1-[(1R)-1-[3-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-[4-amino-1-[(1S)-1-[3-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol

C62H62F2N16O6 — CID 157430730

IUPAC3-[4-amino-1-[(1R)-1-[3-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-[4-amino-1-[(1S)-1-[3-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
SMILESC[C@@H](c1cc2ccccn2c1-c1ccc(CN(CCO)CCO)cn1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21.C[C@H](c1cc2ccccn2c1-c1ccc(CN(CCO)CCO)cn1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIInChI=1S/2C31H31FN8O3/c2*1-19(40-31-27(30(33)35-18-36-31)28(37-40)21-12-22(32)14-24(43)13-21)25-15-23-4-2-3-7-39(23)29(25)26-6-5-20(16-34-26)17-38(8-10-41)9-11-42/h2*2-7,12-16,18-19,41-43H,8-11,17H2,1H3,(H2,33,35,36)/t2*19-/m10/s1
InChIKeyBQMRFIQYVOTNJT-OYPHMNEHSA-N
MW1165.28 g/mol
LogP7.26
Rot. Bonds20

About 3-[4-amino-1-[(1R)-1-[3-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-[4-amino-1-[(1S)-1-[3-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol

3-[4-amino-1-[(1R)-1-[3-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-[4-amino-1-[(1S)-1-[3-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (PubChem CID 157430730) has the molecular formula C62H62F2N16O6 and a molecular weight of 1165.28 g/mol. Its IUPAC name is 3-[4-amino-1-[(1R)-1-[3-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-[4-amino-1-[(1S)-1-[3-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.

Molecular Properties

Compound Name3-[4-amino-1-[(1R)-1-[3-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-[4-amino-1-[(1S)-1-[3-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
PubChem CID157430730
Molecular FormulaC62H62F2N16O6
Molecular Weight1165.28 g/mol
Exact Mass1164.50
IUPAC Name3-[4-amino-1-[(1R)-1-[3-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-[4-amino-1-[(1S)-1-[3-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
SMILESC[C@@H](c1cc2ccccn2c1-c1ccc(CN(CCO)CCO)cn1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21.C[C@H](c1cc2ccccn2c1-c1ccc(CN(CCO)CCO)cn1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIInChI=1S/2C31H31FN8O3/c2*1-19(40-31-27(30(33)35-18-36-31)28(37-40)21-12-22(32)14-24(43)13-21)25-15-23-4-2-3-7-39(23)29(25)26-6-5-20(16-34-26)17-38(8-10-41)9-11-42/h2*2-7,12-16,18-19,41-43H,8-11,17H2,1H3,(H2,33,35,36)/t2*19-/m10/s1
InChIKeyBQMRFIQYVOTNJT-OYPHMNEHSA-N
XLogP7.26
TPSA301.70 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds20
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001165.28
LogP ≤ 57.26
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

Analyze 3-[4-amino-1-[(1R)-1-[3-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-[4-amino-1-[(1S)-1-[3-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol 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

5-(7-(4-((1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl)-2-fluorophenol
CID 46879449
3-[7-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol
CID 46880102
5-[7-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]-2-fluorophenol
CID 46880104
3-(7-(4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl)phenol
CID 46880136
3-[7-[2-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol
CID 46880138
2-fluoro-5-(7-(4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl)phenol
CID 46880217
6-[2-[1-[4-Amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]-2-(2-morpholin-4-ylethyl)pyridazin-3-one
CID 118572891
3-[4-Amino-1-[(2-pyridin-3-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 58514992
3-[4-Amino-1-[1-(2-pyrrolidin-1-ylquinolin-3-yl)propyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 58515008
3-[4-Amino-1-[[2-(pyrrolidin-1-ylmethyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 58515009
3-[4-Amino-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 58515020
3-[4-Amino-1-[[2-(4-methyl-3-pyridinyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 58515036

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-1-[(1R)-1-[3-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-[4-amino-1-[(1S)-1-[3-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The IUPAC name of 3-[4-amino-1-[(1R)-1-[3-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-[4-amino-1-[(1S)-1-[3-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (CID 157430730) is 3-[4-amino-1-[(1R)-1-[3-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-[4-amino-1-[(1S)-1-[3-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.
What is the SMILES notation for 3-[4-amino-1-[(1R)-1-[3-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-[4-amino-1-[(1S)-1-[3-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The canonical SMILES for 3-[4-amino-1-[(1R)-1-[3-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-[4-amino-1-[(1S)-1-[3-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is C[C@@H](c1cc2ccccn2c1-c1ccc(CN(CCO)CCO)cn1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21.C[C@H](c1cc2ccccn2c1-c1ccc(CN(CCO)CCO)cn1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21.
What is the InChIKey of 3-[4-amino-1-[(1R)-1-[3-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-[4-amino-1-[(1S)-1-[3-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The InChIKey is BQMRFIQYVOTNJT-OYPHMNEHSA-N. The full InChI is InChI=1S/2C31H31FN8O3/c2*1-19(40-31-27(30(33)35-18-36-31)28(37-40)21-12-22(32)14-24(43)13-21)25-15-23-4-2-3-7-39(23)29(25)26-6-5-20(16-34-26)17-38(8-10-41)9-11-42/h2*2-7,12-16,18-19,41-43H,8-11,17H2,1H3,(H2,33,35,36)/t2*19-/m10/s1.
What are the key properties of 3-[4-amino-1-[(1R)-1-[3-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-[4-amino-1-[(1S)-1-[3-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
3-[4-amino-1-[(1R)-1-[3-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-[4-amino-1-[(1S)-1-[3-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol has a molecular weight of 1165.28 g/mol, XLogP of 7.26, 20 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-1-[(1R)-1-[3-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-[4-amino-1-[(1S)-1-[3-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is sourced from PubChem (CID 157430730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).