2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(morpholin-4-ylmethyl)indolizine-1-carbonitrile

C27H25FN8O2 — CID 118573179

IUPAC2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(morpholin-4-ylmethyl)indolizine-1-carbonitrile
SMILESCC(c1c(C#N)c2ccccn2c1CN1CCOCC1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIInChI=1S/C27H25FN8O2/c1-16(23-20(13-29)21-4-2-3-5-35(21)22(23)14-34-6-8-38-9-7-34)36-27-24(26(30)31-15-32-27)25(33-36)17-10-18(28)12-19(37)11-17/h2-5,10-12,15-16,37H,6-9,14H2,1H3,(H2,30,31,32)
InChIKeyBISMMRXMISYAPR-UHFFFAOYSA-N
MW512.55 g/mol
LogP3.49
Rot. Bonds5

About 2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(morpholin-4-ylmethyl)indolizine-1-carbonitrile

2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(morpholin-4-ylmethyl)indolizine-1-carbonitrile (PubChem CID 118573179) has the molecular formula C27H25FN8O2 and a molecular weight of 512.55 g/mol. Its IUPAC name is 2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(morpholin-4-ylmethyl)indolizine-1-carbonitrile.

Molecular Properties

Compound Name2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(morpholin-4-ylmethyl)indolizine-1-carbonitrile
PubChem CID118573179
Molecular FormulaC27H25FN8O2
Molecular Weight512.55 g/mol
Exact Mass512.21
IUPAC Name2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(morpholin-4-ylmethyl)indolizine-1-carbonitrile
SMILESCC(c1c(C#N)c2ccccn2c1CN1CCOCC1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIInChI=1S/C27H25FN8O2/c1-16(23-20(13-29)21-4-2-3-5-35(21)22(23)14-34-6-8-38-9-7-34)36-27-24(26(30)31-15-32-27)25(33-36)17-10-18(28)12-19(37)11-17/h2-5,10-12,15-16,37H,6-9,14H2,1H3,(H2,30,31,32)
InChIKeyBISMMRXMISYAPR-UHFFFAOYSA-N
XLogP3.49
TPSA130.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.55
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(morpholin-4-ylmethyl)indolizine-1-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(morpholin-4-ylmethyl)indolizine-1-carbonitrile?
The IUPAC name of 2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(morpholin-4-ylmethyl)indolizine-1-carbonitrile (CID 118573179) is 2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(morpholin-4-ylmethyl)indolizine-1-carbonitrile.
What is the SMILES notation for 2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(morpholin-4-ylmethyl)indolizine-1-carbonitrile?
The canonical SMILES for 2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(morpholin-4-ylmethyl)indolizine-1-carbonitrile is CC(c1c(C#N)c2ccccn2c1CN1CCOCC1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21.
What is the InChIKey of 2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(morpholin-4-ylmethyl)indolizine-1-carbonitrile?
The InChIKey is BISMMRXMISYAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN8O2/c1-16(23-20(13-29)21-4-2-3-5-35(21)22(23)14-34-6-8-38-9-7-34)36-27-24(26(30)31-15-32-27)25(33-36)17-10-18(28)12-19(37)11-17/h2-5,10-12,15-16,37H,6-9,14H2,1H3,(H2,30,31,32).
What are the key properties of 2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(morpholin-4-ylmethyl)indolizine-1-carbonitrile?
2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(morpholin-4-ylmethyl)indolizine-1-carbonitrile has a molecular weight of 512.55 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(morpholin-4-ylmethyl)indolizine-1-carbonitrile is sourced from PubChem (CID 118573179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).