2-[1-(7-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethanamine

C22H21FN8O — CID 90969305

IUPAC2-[1-(7-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethanamine
SMILESNCC(C1CCN(c2nc3cccc(F)c3o2)C1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C22H21FN8O/c23-16-2-1-3-17-20(16)32-22(29-17)30-7-5-13(10-30)18(8-24)31-11-14(9-28-31)19-15-4-6-25-21(15)27-12-26-19/h1-4,6,9,11-13,18H,5,7-8,10,24H2,(H,25,26,27)
InChIKeyMCEIZKSMDZDWIJ-UHFFFAOYSA-N
MW432.46 g/mol
LogP3.13
Rot. Bonds5

About 2-[1-(7-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethanamine

2-[1-(7-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethanamine (PubChem CID 90969305) has the molecular formula C22H21FN8O and a molecular weight of 432.46 g/mol. Its IUPAC name is 2-[1-(7-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethanamine.

Molecular Properties

Compound Name2-[1-(7-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethanamine
PubChem CID90969305
Molecular FormulaC22H21FN8O
Molecular Weight432.46 g/mol
Exact Mass432.18
IUPAC Name2-[1-(7-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethanamine
SMILESNCC(C1CCN(c2nc3cccc(F)c3o2)C1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C22H21FN8O/c23-16-2-1-3-17-20(16)32-22(29-17)30-7-5-13(10-30)18(8-24)31-11-14(9-28-31)19-15-4-6-25-21(15)27-12-26-19/h1-4,6,9,11-13,18H,5,7-8,10,24H2,(H,25,26,27)
InChIKeyMCEIZKSMDZDWIJ-UHFFFAOYSA-N
XLogP3.13
TPSA114.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[1-(7-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethanamine with MolForge

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Related Compounds

Midobrutinib
CID 118519887
2-(6-(1H-Pyrazol-3-yl)oxazolo[4,5-b]pyridin-2-yl)-2,5-diazabicyclo[3.2.2]nonane
CID 11638154
cis-N-(4-(4-amino-1-(4-(4-methylpiperazin-1-yl)cyclohexyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)phenyl)benzo[d]oxazol-2-amine
CID 20817086
US9580432, Example 12
CID 90647177
US9580432, Example 43
CID 118519733
US9580432, Example 30
CID 118519833
US9580432, Example 44
CID 118519882
US9999619, Example 137
CID 67390342
US10695337, Example 137
CID 67391719
US9580432, Example 75
CID 118519687
US9580432, Example 77
CID 118519768
US9580432, Example 79
CID 118519797

Frequently Asked Questions

What is the IUPAC name of 2-[1-(7-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethanamine?
The IUPAC name of 2-[1-(7-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethanamine (CID 90969305) is 2-[1-(7-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethanamine.
What is the SMILES notation for 2-[1-(7-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethanamine?
The canonical SMILES for 2-[1-(7-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethanamine is NCC(C1CCN(c2nc3cccc(F)c3o2)C1)n1cc(-c2ncnc3[nH]ccc23)cn1.
What is the InChIKey of 2-[1-(7-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethanamine?
The InChIKey is MCEIZKSMDZDWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN8O/c23-16-2-1-3-17-20(16)32-22(29-17)30-7-5-13(10-30)18(8-24)31-11-14(9-28-31)19-15-4-6-25-21(15)27-12-26-19/h1-4,6,9,11-13,18H,5,7-8,10,24H2,(H,25,26,27).
What are the key properties of 2-[1-(7-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethanamine?
2-[1-(7-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethanamine has a molecular weight of 432.46 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(7-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethanamine is sourced from PubChem (CID 90969305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).