4-[3-[4-[4-fluoro-2-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]propylamino]-N,N,1,3-tetramethylpyrazolo[3,4-b]pyridine-5-carboxamide

C27H33FN8O2 — CID 10506159

IUPAC4-[3-[4-[4-fluoro-2-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]propylamino]-N,N,1,3-tetramethylpyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(C)c2ncc(C(=O)N(C)C)c(NCCCN3CCN(c4ccc(F)cc4-c4ncco4)CC3)c12
InChIInChI=1S/C27H33FN8O2/c1-18-23-24(21(27(37)33(2)3)17-31-25(23)34(4)32-18)29-8-5-10-35-11-13-36(14-12-35)22-7-6-19(28)16-20(22)26-30-9-15-38-26/h6-7,9,15-17H,5,8,10-14H2,1-4H3,(H,29,31)
InChIKeyFPZDPICFUSMQDJ-UHFFFAOYSA-N
MW520.61 g/mol
LogP3.40
Rot. Bonds8

About 4-[3-[4-[4-fluoro-2-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]propylamino]-N,N,1,3-tetramethylpyrazolo[3,4-b]pyridine-5-carboxamide

4-[3-[4-[4-fluoro-2-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]propylamino]-N,N,1,3-tetramethylpyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 10506159) has the molecular formula C27H33FN8O2 and a molecular weight of 520.61 g/mol. Its IUPAC name is 4-[3-[4-[4-fluoro-2-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]propylamino]-N,N,1,3-tetramethylpyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-[3-[4-[4-fluoro-2-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]propylamino]-N,N,1,3-tetramethylpyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID10506159
Molecular FormulaC27H33FN8O2
Molecular Weight520.61 g/mol
Exact Mass520.27
IUPAC Name4-[3-[4-[4-fluoro-2-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]propylamino]-N,N,1,3-tetramethylpyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(C)c2ncc(C(=O)N(C)C)c(NCCCN3CCN(c4ccc(F)cc4-c4ncco4)CC3)c12
InChIInChI=1S/C27H33FN8O2/c1-18-23-24(21(27(37)33(2)3)17-31-25(23)34(4)32-18)29-8-5-10-35-11-13-36(14-12-35)22-7-6-19(28)16-20(22)26-30-9-15-38-26/h6-7,9,15-17H,5,8,10-14H2,1-4H3,(H,29,31)
InChIKeyFPZDPICFUSMQDJ-UHFFFAOYSA-N
XLogP3.40
TPSA95.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.61
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[4-fluoro-2-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]propylamino]-N,N,1,3-tetramethylpyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 4-[3-[4-[4-fluoro-2-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]propylamino]-N,N,1,3-tetramethylpyrazolo[3,4-b]pyridine-5-carboxamide (CID 10506159) is 4-[3-[4-[4-fluoro-2-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]propylamino]-N,N,1,3-tetramethylpyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-[3-[4-[4-fluoro-2-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]propylamino]-N,N,1,3-tetramethylpyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 4-[3-[4-[4-fluoro-2-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]propylamino]-N,N,1,3-tetramethylpyrazolo[3,4-b]pyridine-5-carboxamide is Cc1nn(C)c2ncc(C(=O)N(C)C)c(NCCCN3CCN(c4ccc(F)cc4-c4ncco4)CC3)c12.
What is the InChIKey of 4-[3-[4-[4-fluoro-2-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]propylamino]-N,N,1,3-tetramethylpyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is FPZDPICFUSMQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN8O2/c1-18-23-24(21(27(37)33(2)3)17-31-25(23)34(4)32-18)29-8-5-10-35-11-13-36(14-12-35)22-7-6-19(28)16-20(22)26-30-9-15-38-26/h6-7,9,15-17H,5,8,10-14H2,1-4H3,(H,29,31).
What are the key properties of 4-[3-[4-[4-fluoro-2-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]propylamino]-N,N,1,3-tetramethylpyrazolo[3,4-b]pyridine-5-carboxamide?
4-[3-[4-[4-fluoro-2-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]propylamino]-N,N,1,3-tetramethylpyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 520.61 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[4-fluoro-2-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]propylamino]-N,N,1,3-tetramethylpyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 10506159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).