3-[4-amino-1-[1-[3-[(1Z,3Z)-1-(methylideneamino)-6-morpholin-4-ylhexa-1,3-dienyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol

C32H33FN8O2 — CID 139385784

IUPAC3-[4-amino-1-[1-[3-[(1Z,3Z)-1-(methylideneamino)-6-morpholin-4-ylhexa-1,3-dienyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
SMILESC=N/C(=C\C=C/CCN1CCOCC1)c1c(C(C)n2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)cc2ccccn12
InChIInChI=1S/C32H33FN8O2/c1-21(41-32-28(31(34)36-20-37-32)29(38-41)22-16-23(33)18-25(42)17-22)26-19-24-8-5-7-11-40(24)30(26)27(35-2)9-4-3-6-10-39-12-14-43-15-13-39/h3-5,7-9,11,16-21,42H,2,6,10,12-15H2,1H3,(H2,34,36,37)/b4-3-,27-9-
InChIKeyUPKCOTCZOXTELE-DANONFMJSA-N
MW580.67 g/mol
LogP5.10
Rot. Bonds9

About 3-[4-amino-1-[1-[3-[(1Z,3Z)-1-(methylideneamino)-6-morpholin-4-ylhexa-1,3-dienyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol

3-[4-amino-1-[1-[3-[(1Z,3Z)-1-(methylideneamino)-6-morpholin-4-ylhexa-1,3-dienyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (PubChem CID 139385784) has the molecular formula C32H33FN8O2 and a molecular weight of 580.67 g/mol. Its IUPAC name is 3-[4-amino-1-[1-[3-[(1Z,3Z)-1-(methylideneamino)-6-morpholin-4-ylhexa-1,3-dienyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.

Molecular Properties

Compound Name3-[4-amino-1-[1-[3-[(1Z,3Z)-1-(methylideneamino)-6-morpholin-4-ylhexa-1,3-dienyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
PubChem CID139385784
Molecular FormulaC32H33FN8O2
Molecular Weight580.67 g/mol
Exact Mass580.27
IUPAC Name3-[4-amino-1-[1-[3-[(1Z,3Z)-1-(methylideneamino)-6-morpholin-4-ylhexa-1,3-dienyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
SMILESC=N/C(=C\C=C/CCN1CCOCC1)c1c(C(C)n2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)cc2ccccn12
InChIInChI=1S/C32H33FN8O2/c1-21(41-32-28(31(34)36-20-37-32)29(38-41)22-16-23(33)18-25(42)17-22)26-19-24-8-5-7-11-40(24)30(26)27(35-2)9-4-3-6-10-39-12-14-43-15-13-39/h3-5,7-9,11,16-21,42H,2,6,10,12-15H2,1H3,(H2,34,36,37)/b4-3-,27-9-
InChIKeyUPKCOTCZOXTELE-DANONFMJSA-N
XLogP5.10
TPSA119.09 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.67
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-1-[1-[3-[(1Z,3Z)-1-(methylideneamino)-6-morpholin-4-ylhexa-1,3-dienyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The IUPAC name of 3-[4-amino-1-[1-[3-[(1Z,3Z)-1-(methylideneamino)-6-morpholin-4-ylhexa-1,3-dienyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (CID 139385784) is 3-[4-amino-1-[1-[3-[(1Z,3Z)-1-(methylideneamino)-6-morpholin-4-ylhexa-1,3-dienyl]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-[(1Z,3Z)-1-(methylideneamino)-6-morpholin-4-ylhexa-1,3-dienyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The canonical SMILES for 3-[4-amino-1-[1-[3-[(1Z,3Z)-1-(methylideneamino)-6-morpholin-4-ylhexa-1,3-dienyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is C=N/C(=C\C=C/CCN1CCOCC1)c1c(C(C)n2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)cc2ccccn12.
What is the InChIKey of 3-[4-amino-1-[1-[3-[(1Z,3Z)-1-(methylideneamino)-6-morpholin-4-ylhexa-1,3-dienyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The InChIKey is UPKCOTCZOXTELE-DANONFMJSA-N. The full InChI is InChI=1S/C32H33FN8O2/c1-21(41-32-28(31(34)36-20-37-32)29(38-41)22-16-23(33)18-25(42)17-22)26-19-24-8-5-7-11-40(24)30(26)27(35-2)9-4-3-6-10-39-12-14-43-15-13-39/h3-5,7-9,11,16-21,42H,2,6,10,12-15H2,1H3,(H2,34,36,37)/b4-3-,27-9-.
What are the key properties of 3-[4-amino-1-[1-[3-[(1Z,3Z)-1-(methylideneamino)-6-morpholin-4-ylhexa-1,3-dienyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
3-[4-amino-1-[1-[3-[(1Z,3Z)-1-(methylideneamino)-6-morpholin-4-ylhexa-1,3-dienyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol has a molecular weight of 580.67 g/mol, XLogP of 5.10, 9 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-[(1Z,3Z)-1-(methylideneamino)-6-morpholin-4-ylhexa-1,3-dienyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is sourced from PubChem (CID 139385784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).