4-[2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]indolizin-3-yl]-1-(2-morpholin-4-ylethyl)pyridin-2-one

C31H29FN8O3 — CID 144980004

IUPAC4-[2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]indolizin-3-yl]-1-(2-morpholin-4-ylethyl)pyridin-2-one
SMILESNc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2Cc1cc2ccccn2c1-c1ccn(CCN2CCOCC2)c(=O)c1
InChIInChI=1S/C31H29FN8O3/c32-23-13-21(15-25(41)17-23)28-27-30(33)34-19-35-31(27)40(36-28)18-22-14-24-3-1-2-5-39(24)29(22)20-4-6-38(26(42)16-20)8-7-37-9-11-43-12-10-37/h1-6,13-17,19,41H,7-12,18H2,(H2,33,34,35)
InChIKeyDYQMVUCLTJQTCX-UHFFFAOYSA-N
MW580.62 g/mol
LogP3.38
Rot. Bonds7

About 4-[2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]indolizin-3-yl]-1-(2-morpholin-4-ylethyl)pyridin-2-one

4-[2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]indolizin-3-yl]-1-(2-morpholin-4-ylethyl)pyridin-2-one (PubChem CID 144980004) has the molecular formula C31H29FN8O3 and a molecular weight of 580.62 g/mol. Its IUPAC name is 4-[2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]indolizin-3-yl]-1-(2-morpholin-4-ylethyl)pyridin-2-one.

Molecular Properties

Compound Name4-[2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]indolizin-3-yl]-1-(2-morpholin-4-ylethyl)pyridin-2-one
PubChem CID144980004
Molecular FormulaC31H29FN8O3
Molecular Weight580.62 g/mol
Exact Mass580.23
IUPAC Name4-[2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]indolizin-3-yl]-1-(2-morpholin-4-ylethyl)pyridin-2-one
SMILESNc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2Cc1cc2ccccn2c1-c1ccn(CCN2CCOCC2)c(=O)c1
InChIInChI=1S/C31H29FN8O3/c32-23-13-21(15-25(41)17-23)28-27-30(33)34-19-35-31(27)40(36-28)18-22-14-24-3-1-2-5-39(24)29(22)20-4-6-38(26(42)16-20)8-7-37-9-11-43-12-10-37/h1-6,13-17,19,41H,7-12,18H2,(H2,33,34,35)
InChIKeyDYQMVUCLTJQTCX-UHFFFAOYSA-N
XLogP3.38
TPSA128.73 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.62
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-[2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]indolizin-3-yl]-1-(2-morpholin-4-ylethyl)pyridin-2-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-(1-Methyl-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenol
CID 46205037
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
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
2-[3-(3-Hydroxy-5-methylphenyl)-4-[6-(2-morpholin-4-ylethylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile
CID 118726569
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
5-(4-amino-1-((5-methyl-2-phenyl-2H-1,2,3-triazol-4-yl)methyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenol
CID 24905307
3-[4-Amino-1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 45279051

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]indolizin-3-yl]-1-(2-morpholin-4-ylethyl)pyridin-2-one?
The IUPAC name of 4-[2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]indolizin-3-yl]-1-(2-morpholin-4-ylethyl)pyridin-2-one (CID 144980004) is 4-[2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]indolizin-3-yl]-1-(2-morpholin-4-ylethyl)pyridin-2-one.
What is the SMILES notation for 4-[2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]indolizin-3-yl]-1-(2-morpholin-4-ylethyl)pyridin-2-one?
The canonical SMILES for 4-[2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]indolizin-3-yl]-1-(2-morpholin-4-ylethyl)pyridin-2-one is Nc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2Cc1cc2ccccn2c1-c1ccn(CCN2CCOCC2)c(=O)c1.
What is the InChIKey of 4-[2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]indolizin-3-yl]-1-(2-morpholin-4-ylethyl)pyridin-2-one?
The InChIKey is DYQMVUCLTJQTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN8O3/c32-23-13-21(15-25(41)17-23)28-27-30(33)34-19-35-31(27)40(36-28)18-22-14-24-3-1-2-5-39(24)29(22)20-4-6-38(26(42)16-20)8-7-37-9-11-43-12-10-37/h1-6,13-17,19,41H,7-12,18H2,(H2,33,34,35).
What are the key properties of 4-[2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]indolizin-3-yl]-1-(2-morpholin-4-ylethyl)pyridin-2-one?
4-[2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]indolizin-3-yl]-1-(2-morpholin-4-ylethyl)pyridin-2-one has a molecular weight of 580.62 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]indolizin-3-yl]-1-(2-morpholin-4-ylethyl)pyridin-2-one is sourced from PubChem (CID 144980004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).