2-[(3R)-1-(1-ethylpyrazol-4-yl)piperidin-3-yl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

C20H23FN8O — CID 159673651

IUPAC2-[(3R)-1-(1-ethylpyrazol-4-yl)piperidin-3-yl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESCCn1cc(N2CCC[C@@H](c3nc4c5cc(F)c(OC)cc5nc(N)n4n3)C2)cn1
InChIInChI=1S/C20H23FN8O/c1-3-28-11-13(9-23-28)27-6-4-5-12(10-27)18-25-19-14-7-15(21)17(30-2)8-16(14)24-20(22)29(19)26-18/h7-9,11-12H,3-6,10H2,1-2H3,(H2,22,24)/t12-/m1/s1
InChIKeyMUHXAINLSCZGKU-GFCCVEGCSA-N
MW410.46 g/mol
LogP2.61
Rot. Bonds4

About 2-[(3R)-1-(1-ethylpyrazol-4-yl)piperidin-3-yl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

2-[(3R)-1-(1-ethylpyrazol-4-yl)piperidin-3-yl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (PubChem CID 159673651) has the molecular formula C20H23FN8O and a molecular weight of 410.46 g/mol. Its IUPAC name is 2-[(3R)-1-(1-ethylpyrazol-4-yl)piperidin-3-yl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.

Molecular Properties

Compound Name2-[(3R)-1-(1-ethylpyrazol-4-yl)piperidin-3-yl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
PubChem CID159673651
Molecular FormulaC20H23FN8O
Molecular Weight410.46 g/mol
Exact Mass410.20
IUPAC Name2-[(3R)-1-(1-ethylpyrazol-4-yl)piperidin-3-yl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESCCn1cc(N2CCC[C@@H](c3nc4c5cc(F)c(OC)cc5nc(N)n4n3)C2)cn1
InChIInChI=1S/C20H23FN8O/c1-3-28-11-13(9-23-28)27-6-4-5-12(10-27)18-25-19-14-7-15(21)17(30-2)8-16(14)24-20(22)29(19)26-18/h7-9,11-12H,3-6,10H2,1-2H3,(H2,22,24)/t12-/m1/s1
InChIKeyMUHXAINLSCZGKU-GFCCVEGCSA-N
XLogP2.61
TPSA99.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-(1-ethylpyrazol-4-yl)piperidin-3-yl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The IUPAC name of 2-[(3R)-1-(1-ethylpyrazol-4-yl)piperidin-3-yl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (CID 159673651) is 2-[(3R)-1-(1-ethylpyrazol-4-yl)piperidin-3-yl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.
What is the SMILES notation for 2-[(3R)-1-(1-ethylpyrazol-4-yl)piperidin-3-yl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The canonical SMILES for 2-[(3R)-1-(1-ethylpyrazol-4-yl)piperidin-3-yl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is CCn1cc(N2CCC[C@@H](c3nc4c5cc(F)c(OC)cc5nc(N)n4n3)C2)cn1.
What is the InChIKey of 2-[(3R)-1-(1-ethylpyrazol-4-yl)piperidin-3-yl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The InChIKey is MUHXAINLSCZGKU-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H23FN8O/c1-3-28-11-13(9-23-28)27-6-4-5-12(10-27)18-25-19-14-7-15(21)17(30-2)8-16(14)24-20(22)29(19)26-18/h7-9,11-12H,3-6,10H2,1-2H3,(H2,22,24)/t12-/m1/s1.
What are the key properties of 2-[(3R)-1-(1-ethylpyrazol-4-yl)piperidin-3-yl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
2-[(3R)-1-(1-ethylpyrazol-4-yl)piperidin-3-yl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine has a molecular weight of 410.46 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-(1-ethylpyrazol-4-yl)piperidin-3-yl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is sourced from PubChem (CID 159673651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).