3-[4-amino-1-[1-[3-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-3-yl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol

C31H33FN10O — CID 118573046

IUPAC3-[4-amino-1-[1-[3-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-3-yl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
SMILESCC(c1cc2ccccn2c1-c1ccn(CCN2CCN(C)CC2)n1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIInChI=1S/C31H33FN10O/c1-20(42-31-27(30(33)34-19-35-31)28(37-42)21-15-22(32)17-24(43)16-21)25-18-23-5-3-4-7-41(23)29(25)26-6-8-40(36-26)14-13-39-11-9-38(2)10-12-39/h3-8,15-20,43H,9-14H2,1-2H3,(H2,33,34,35)
InChIKeySUNAFVVMEGQULY-UHFFFAOYSA-N
MW580.67 g/mol
LogP3.89
Rot. Bonds7

About 3-[4-amino-1-[1-[3-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-3-yl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol

3-[4-amino-1-[1-[3-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-3-yl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (PubChem CID 118573046) has the molecular formula C31H33FN10O and a molecular weight of 580.67 g/mol. Its IUPAC name is 3-[4-amino-1-[1-[3-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-3-yl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.

Molecular Properties

Compound Name3-[4-amino-1-[1-[3-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-3-yl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
PubChem CID118573046
Molecular FormulaC31H33FN10O
Molecular Weight580.67 g/mol
Exact Mass580.28
IUPAC Name3-[4-amino-1-[1-[3-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-3-yl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
SMILESCC(c1cc2ccccn2c1-c1ccn(CCN2CCN(C)CC2)n1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIInChI=1S/C31H33FN10O/c1-20(42-31-27(30(33)34-19-35-31)28(37-42)21-15-22(32)17-24(43)16-21)25-18-23-5-3-4-7-41(23)29(25)26-6-8-40(36-26)14-13-39-11-9-38(2)10-12-39/h3-8,15-20,43H,9-14H2,1-2H3,(H2,33,34,35)
InChIKeySUNAFVVMEGQULY-UHFFFAOYSA-N
XLogP3.89
TPSA118.56 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.67
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 3-[4-amino-1-[1-[3-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-3-yl]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-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-3-yl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The IUPAC name of 3-[4-amino-1-[1-[3-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-3-yl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (CID 118573046) is 3-[4-amino-1-[1-[3-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-3-yl]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-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-3-yl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The canonical SMILES for 3-[4-amino-1-[1-[3-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-3-yl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is CC(c1cc2ccccn2c1-c1ccn(CCN2CCN(C)CC2)n1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21.
What is the InChIKey of 3-[4-amino-1-[1-[3-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-3-yl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The InChIKey is SUNAFVVMEGQULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN10O/c1-20(42-31-27(30(33)34-19-35-31)28(37-42)21-15-22(32)17-24(43)16-21)25-18-23-5-3-4-7-41(23)29(25)26-6-8-40(36-26)14-13-39-11-9-38(2)10-12-39/h3-8,15-20,43H,9-14H2,1-2H3,(H2,33,34,35).
What are the key properties of 3-[4-amino-1-[1-[3-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-3-yl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
3-[4-amino-1-[1-[3-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-3-yl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol has a molecular weight of 580.67 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-1-[1-[3-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-3-yl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is sourced from PubChem (CID 118573046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).