[6-[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]-3-pyridinyl]-morpholin-4-ylmethanone

C31H27FN8O3 — CID 118573345

IUPAC[6-[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]-3-pyridinyl]-morpholin-4-ylmethanone
SMILESCC(c1cc2ccccn2c1-c1ccc(C(=O)N2CCOCC2)cn1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIInChI=1S/C31H27FN8O3/c1-18(40-30-26(29(33)35-17-36-30)27(37-40)20-12-21(32)14-23(41)13-20)24-15-22-4-2-3-7-39(22)28(24)25-6-5-19(16-34-25)31(42)38-8-10-43-11-9-38/h2-7,12-18,41H,8-11H2,1H3,(H2,33,35,36)
InChIKeyLCAKUCNRZOHKIK-UHFFFAOYSA-N
MW578.61 g/mol
LogP4.32
Rot. Bonds5

About [6-[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]-3-pyridinyl]-morpholin-4-ylmethanone

[6-[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]-3-pyridinyl]-morpholin-4-ylmethanone (PubChem CID 118573345) has the molecular formula C31H27FN8O3 and a molecular weight of 578.61 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]-3-pyridinyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[6-[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]-3-pyridinyl]-morpholin-4-ylmethanone
PubChem CID118573345
Molecular FormulaC31H27FN8O3
Molecular Weight578.61 g/mol
Exact Mass578.22
IUPAC Name[6-[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]-3-pyridinyl]-morpholin-4-ylmethanone
SMILESCC(c1cc2ccccn2c1-c1ccc(C(=O)N2CCOCC2)cn1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIInChI=1S/C31H27FN8O3/c1-18(40-30-26(29(33)35-17-36-30)27(37-40)20-12-21(32)14-23(41)13-20)24-15-22-4-2-3-7-39(22)28(24)25-6-5-19(16-34-25)31(42)38-8-10-43-11-9-38/h2-7,12-18,41H,8-11H2,1H3,(H2,33,35,36)
InChIKeyLCAKUCNRZOHKIK-UHFFFAOYSA-N
XLogP4.32
TPSA136.69 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.61
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [6-[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]-3-pyridinyl]-morpholin-4-ylmethanone with MolForge

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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]-3-pyridinyl]-morpholin-4-ylmethanone?
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]-3-pyridinyl]-morpholin-4-ylmethanone (CID 118573345) is [6-[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]-3-pyridinyl]-morpholin-4-ylmethanone.
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]-3-pyridinyl]-morpholin-4-ylmethanone?
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]-3-pyridinyl]-morpholin-4-ylmethanone is CC(c1cc2ccccn2c1-c1ccc(C(=O)N2CCOCC2)cn1)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]-3-pyridinyl]-morpholin-4-ylmethanone?
The InChIKey is LCAKUCNRZOHKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN8O3/c1-18(40-30-26(29(33)35-17-36-30)27(37-40)20-12-21(32)14-23(41)13-20)24-15-22-4-2-3-7-39(22)28(24)25-6-5-19(16-34-25)31(42)38-8-10-43-11-9-38/h2-7,12-18,41H,8-11H2,1H3,(H2,33,35,36).
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]-3-pyridinyl]-morpholin-4-ylmethanone?
[6-[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]-3-pyridinyl]-morpholin-4-ylmethanone has a molecular weight of 578.61 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 10 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]-3-pyridinyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 118573345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).