3-[4-amino-1-[1-[3-[4-(morpholin-4-ylmethyl)phenyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol

C32H30FN7O2 — CID 118572983

IUPAC3-[4-amino-1-[1-[3-[4-(morpholin-4-ylmethyl)phenyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
SMILESCC(c1cc2ccccn2c1-c1ccc(CN2CCOCC2)cc1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIInChI=1S/C32H30FN7O2/c1-20(40-32-28(31(34)35-19-36-32)29(37-40)23-14-24(33)16-26(41)15-23)27-17-25-4-2-3-9-39(25)30(27)22-7-5-21(6-8-22)18-38-10-12-42-13-11-38/h2-9,14-17,19-20,41H,10-13,18H2,1H3,(H2,34,35,36)
InChIKeyUHEMFMSSBKXPDC-UHFFFAOYSA-N
MW563.64 g/mol
LogP5.28
Rot. Bonds6

About 3-[4-amino-1-[1-[3-[4-(morpholin-4-ylmethyl)phenyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol

3-[4-amino-1-[1-[3-[4-(morpholin-4-ylmethyl)phenyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (PubChem CID 118572983) has the molecular formula C32H30FN7O2 and a molecular weight of 563.64 g/mol. Its IUPAC name is 3-[4-amino-1-[1-[3-[4-(morpholin-4-ylmethyl)phenyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.

Molecular Properties

Compound Name3-[4-amino-1-[1-[3-[4-(morpholin-4-ylmethyl)phenyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
PubChem CID118572983
Molecular FormulaC32H30FN7O2
Molecular Weight563.64 g/mol
Exact Mass563.24
IUPAC Name3-[4-amino-1-[1-[3-[4-(morpholin-4-ylmethyl)phenyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
SMILESCC(c1cc2ccccn2c1-c1ccc(CN2CCOCC2)cc1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIInChI=1S/C32H30FN7O2/c1-20(40-32-28(31(34)35-19-36-32)29(37-40)23-14-24(33)16-26(41)15-23)27-17-25-4-2-3-9-39(25)30(27)22-7-5-21(6-8-22)18-38-10-12-42-13-11-38/h2-9,14-17,19-20,41H,10-13,18H2,1H3,(H2,34,35,36)
InChIKeyUHEMFMSSBKXPDC-UHFFFAOYSA-N
XLogP5.28
TPSA106.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.64
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

Pyrazolo pyrimidine, 1
CID 44232672
3-(4-Morpholin-4-yl-1-piperidin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)-phenol
CID 44520808
3-[1-(1-Benzyl-piperidin-4-yl)-4-morpholin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-6-yl]-phenol
CID 44520812
3-(3-Hydroxyphenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 44226447
Ethyl 3-[3-(3-hydroxy-4-methylphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 45486190
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
1-((1S,4S)-5-(4-(3-(4-fluoro-3-hydroxyphenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethanone
CID 46879450
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

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-1-[1-[3-[4-(morpholin-4-ylmethyl)phenyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The IUPAC name of 3-[4-amino-1-[1-[3-[4-(morpholin-4-ylmethyl)phenyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (CID 118572983) is 3-[4-amino-1-[1-[3-[4-(morpholin-4-ylmethyl)phenyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.
What is the SMILES notation for 3-[4-amino-1-[1-[3-[4-(morpholin-4-ylmethyl)phenyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The canonical SMILES for 3-[4-amino-1-[1-[3-[4-(morpholin-4-ylmethyl)phenyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is CC(c1cc2ccccn2c1-c1ccc(CN2CCOCC2)cc1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21.
What is the InChIKey of 3-[4-amino-1-[1-[3-[4-(morpholin-4-ylmethyl)phenyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The InChIKey is UHEMFMSSBKXPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN7O2/c1-20(40-32-28(31(34)35-19-36-32)29(37-40)23-14-24(33)16-26(41)15-23)27-17-25-4-2-3-9-39(25)30(27)22-7-5-21(6-8-22)18-38-10-12-42-13-11-38/h2-9,14-17,19-20,41H,10-13,18H2,1H3,(H2,34,35,36).
What are the key properties of 3-[4-amino-1-[1-[3-[4-(morpholin-4-ylmethyl)phenyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
3-[4-amino-1-[1-[3-[4-(morpholin-4-ylmethyl)phenyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol has a molecular weight of 563.64 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-1-[1-[3-[4-(morpholin-4-ylmethyl)phenyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is sourced from PubChem (CID 118572983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).