3-[[3-(6-fluoroquinolin-3-yl)-5-[1-(oxan-4-ylamino)ethyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]propanoic acid

C25H27FN6O3 — CID 66585067

IUPAC3-[[3-(6-fluoroquinolin-3-yl)-5-[1-(oxan-4-ylamino)ethyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]propanoic acid
SMILESCC(NC1CCOCC1)c1cc(NCCC(=O)O)n2ncc(-c3cnc4ccc(F)cc4c3)c2n1
InChIInChI=1S/C25H27FN6O3/c1-15(30-19-5-8-35-9-6-19)22-12-23(27-7-4-24(33)34)32-25(31-22)20(14-29-32)17-10-16-11-18(26)2-3-21(16)28-13-17/h2-3,10-15,19,27,30H,4-9H2,1H3,(H,33,34)
InChIKeyNWRZHYZONNRBMH-UHFFFAOYSA-N
MW478.53 g/mol
LogP3.80
Rot. Bonds8

About 3-[[3-(6-fluoroquinolin-3-yl)-5-[1-(oxan-4-ylamino)ethyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]propanoic acid

3-[[3-(6-fluoroquinolin-3-yl)-5-[1-(oxan-4-ylamino)ethyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]propanoic acid (PubChem CID 66585067) has the molecular formula C25H27FN6O3 and a molecular weight of 478.53 g/mol. Its IUPAC name is 3-[[3-(6-fluoroquinolin-3-yl)-5-[1-(oxan-4-ylamino)ethyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[3-(6-fluoroquinolin-3-yl)-5-[1-(oxan-4-ylamino)ethyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]propanoic acid
PubChem CID66585067
Molecular FormulaC25H27FN6O3
Molecular Weight478.53 g/mol
Exact Mass478.21
IUPAC Name3-[[3-(6-fluoroquinolin-3-yl)-5-[1-(oxan-4-ylamino)ethyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]propanoic acid
SMILESCC(NC1CCOCC1)c1cc(NCCC(=O)O)n2ncc(-c3cnc4ccc(F)cc4c3)c2n1
InChIInChI=1S/C25H27FN6O3/c1-15(30-19-5-8-35-9-6-19)22-12-23(27-7-4-24(33)34)32-25(31-22)20(14-29-32)17-10-16-11-18(26)2-3-21(16)28-13-17/h2-3,10-15,19,27,30H,4-9H2,1H3,(H,33,34)
InChIKeyNWRZHYZONNRBMH-UHFFFAOYSA-N
XLogP3.80
TPSA113.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(6-fluoroquinolin-3-yl)-5-[1-(oxan-4-ylamino)ethyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]propanoic acid?
The IUPAC name of 3-[[3-(6-fluoroquinolin-3-yl)-5-[1-(oxan-4-ylamino)ethyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]propanoic acid (CID 66585067) is 3-[[3-(6-fluoroquinolin-3-yl)-5-[1-(oxan-4-ylamino)ethyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[3-(6-fluoroquinolin-3-yl)-5-[1-(oxan-4-ylamino)ethyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]propanoic acid?
The canonical SMILES for 3-[[3-(6-fluoroquinolin-3-yl)-5-[1-(oxan-4-ylamino)ethyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]propanoic acid is CC(NC1CCOCC1)c1cc(NCCC(=O)O)n2ncc(-c3cnc4ccc(F)cc4c3)c2n1.
What is the InChIKey of 3-[[3-(6-fluoroquinolin-3-yl)-5-[1-(oxan-4-ylamino)ethyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]propanoic acid?
The InChIKey is NWRZHYZONNRBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O3/c1-15(30-19-5-8-35-9-6-19)22-12-23(27-7-4-24(33)34)32-25(31-22)20(14-29-32)17-10-16-11-18(26)2-3-21(16)28-13-17/h2-3,10-15,19,27,30H,4-9H2,1H3,(H,33,34).
What are the key properties of 3-[[3-(6-fluoroquinolin-3-yl)-5-[1-(oxan-4-ylamino)ethyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]propanoic acid?
3-[[3-(6-fluoroquinolin-3-yl)-5-[1-(oxan-4-ylamino)ethyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]propanoic acid has a molecular weight of 478.53 g/mol, XLogP of 3.80, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(6-fluoroquinolin-3-yl)-5-[1-(oxan-4-ylamino)ethyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]propanoic acid is sourced from PubChem (CID 66585067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).