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

C31H30FN9O3 — CID 118572891

IUPAC6-[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
SMILESCC(c1cc2ccccn2c1-c1ccc(=O)n(CCN2CCOCC2)n1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIInChI=1S/C31H30FN9O3/c1-19(41-31-27(30(33)34-18-35-31)28(37-41)20-14-21(32)16-23(42)15-20)24-17-22-4-2-3-7-39(22)29(24)25-5-6-26(43)40(36-25)9-8-38-10-12-44-13-11-38/h2-7,14-19,42H,8-13H2,1H3,(H2,33,34,35)
InChIKeyIVSDBHXADQOHFH-UHFFFAOYSA-N
MW595.64 g/mol
LogP3.34
Rot. Bonds7

About 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

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 (PubChem CID 118572891) has the molecular formula C31H30FN9O3 and a molecular weight of 595.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID118572891
Molecular FormulaC31H30FN9O3
Molecular Weight595.64 g/mol
Exact Mass595.25
IUPAC Name6-[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
SMILESCC(c1cc2ccccn2c1-c1ccc(=O)n(CCN2CCOCC2)n1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIInChI=1S/C31H30FN9O3/c1-19(41-31-27(30(33)34-18-35-31)28(37-41)20-14-21(32)16-23(42)15-20)24-17-22-4-2-3-7-39(22)29(24)25-5-6-26(43)40(36-25)9-8-38-10-12-44-13-11-38/h2-7,14-19,42H,8-13H2,1H3,(H2,33,34,35)
InChIKeyIVSDBHXADQOHFH-UHFFFAOYSA-N
XLogP3.34
TPSA141.62 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.64
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Related Compounds

Pyrazolo pyrimidine, 1
CID 44232672
Pyrazolo pyrimidine, 5d
CID 44520811
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
Pyrazolo pyrimidine, 5b
CID 44520809
3-[7-(1-Methyl-1H-pyrazol-3-yl)-2-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]-phenol
CID 24889091
3-(10-Morpholin-4-yl-1,6,11,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-12-yl)phenol
CID 56834968
1-[(3R)-3-[4-amino-3-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 130203369
3-[[4-Amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(3-methyl-2-pyridinyl)isoquinolin-1-one
CID 58008779
3-[[4-Amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(3-methyl-2-pyridinyl)isoquinolin-1-one
CID 58008818
3-[[4-Amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(3-methyl-2-pyridinyl)isoquinolin-1-one
CID 58009066
3-[[4-Amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(3-methyl-2-pyridinyl)isoquinolin-1-one
CID 58009079
3-[4-Amino-1-[(2-pyridin-3-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 58514992

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(c1cc2ccccn2c1-c1ccc(=O)n(CCN2CCOCC2)n1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21.
What is the InChIKey of 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?
The InChIKey is IVSDBHXADQOHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN9O3/c1-19(41-31-27(30(33)34-18-35-31)28(37-41)20-14-21(32)16-23(42)15-20)24-17-22-4-2-3-7-39(22)29(24)25-5-6-26(43)40(36-25)9-8-38-10-12-44-13-11-38/h2-7,14-19,42H,8-13H2,1H3,(H2,33,34,35).
What are the key properties of 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?
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 has a molecular weight of 595.64 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118572891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).