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

C31H29FN8O2 — CID 118573275

IUPAC3-[4-amino-1-[1-[3-[6-(morpholin-4-ylmethyl)-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
SMILESCC(c1cc2ccccn2c1-c1cccc(CN2CCOCC2)n1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIInChI=1S/C31H29FN8O2/c1-19(40-31-27(30(33)34-18-35-31)28(37-40)20-13-21(32)15-24(41)14-20)25-16-23-6-2-3-8-39(23)29(25)26-7-4-5-22(36-26)17-38-9-11-42-12-10-38/h2-8,13-16,18-19,41H,9-12,17H2,1H3,(H2,33,34,35)
InChIKeyGJOGVVHEERVDBL-UHFFFAOYSA-N
MW564.63 g/mol
LogP4.68
Rot. Bonds6

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

3-[4-amino-1-[1-[3-[6-(morpholin-4-ylmethyl)-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (PubChem CID 118573275) has the molecular formula C31H29FN8O2 and a molecular weight of 564.63 g/mol. Its IUPAC name is 3-[4-amino-1-[1-[3-[6-(morpholin-4-ylmethyl)-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.

Molecular Properties

Compound Name3-[4-amino-1-[1-[3-[6-(morpholin-4-ylmethyl)-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
PubChem CID118573275
Molecular FormulaC31H29FN8O2
Molecular Weight564.63 g/mol
Exact Mass564.24
IUPAC Name3-[4-amino-1-[1-[3-[6-(morpholin-4-ylmethyl)-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
SMILESCC(c1cc2ccccn2c1-c1cccc(CN2CCOCC2)n1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIInChI=1S/C31H29FN8O2/c1-19(40-31-27(30(33)34-18-35-31)28(37-40)20-13-21(32)15-24(41)14-20)25-16-23-6-2-3-8-39(23)29(25)26-7-4-5-22(36-26)17-38-9-11-42-12-10-38/h2-8,13-16,18-19,41H,9-12,17H2,1H3,(H2,33,34,35)
InChIKeyGJOGVVHEERVDBL-UHFFFAOYSA-N
XLogP4.68
TPSA119.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.63
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-1-[1-[3-[6-(morpholin-4-ylmethyl)-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The IUPAC name of 3-[4-amino-1-[1-[3-[6-(morpholin-4-ylmethyl)-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (CID 118573275) is 3-[4-amino-1-[1-[3-[6-(morpholin-4-ylmethyl)-2-pyridinyl]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-[6-(morpholin-4-ylmethyl)-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The canonical SMILES for 3-[4-amino-1-[1-[3-[6-(morpholin-4-ylmethyl)-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is CC(c1cc2ccccn2c1-c1cccc(CN2CCOCC2)n1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21.
What is the InChIKey of 3-[4-amino-1-[1-[3-[6-(morpholin-4-ylmethyl)-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The InChIKey is GJOGVVHEERVDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN8O2/c1-19(40-31-27(30(33)34-18-35-31)28(37-40)20-13-21(32)15-24(41)14-20)25-16-23-6-2-3-8-39(23)29(25)26-7-4-5-22(36-26)17-38-9-11-42-12-10-38/h2-8,13-16,18-19,41H,9-12,17H2,1H3,(H2,33,34,35).
What are the key properties of 3-[4-amino-1-[1-[3-[6-(morpholin-4-ylmethyl)-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
3-[4-amino-1-[1-[3-[6-(morpholin-4-ylmethyl)-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol has a molecular weight of 564.63 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-1-[1-[3-[6-(morpholin-4-ylmethyl)-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is sourced from PubChem (CID 118573275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).