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

C20H23FN8O3S — CID 146651094

IUPAC9-fluoro-8-methoxy-2-[(3R)-1-[1-(methylsulfonylmethyl)pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESCOc1cc2nc(N)n3nc([C@@H]4CCCN(c5cnn(CS(C)(=O)=O)c5)C4)nc3c2cc1F
InChIInChI=1S/C20H23FN8O3S/c1-32-17-7-16-14(6-15(17)21)19-25-18(26-29(19)20(22)24-16)12-4-3-5-27(9-12)13-8-23-28(10-13)11-33(2,30)31/h6-8,10,12H,3-5,9,11H2,1-2H3,(H2,22,24)/t12-/m1/s1
InChIKeyFBSMVJUUVJVYJL-GFCCVEGCSA-N
MW474.52 g/mol
LogP1.59
Rot. Bonds5

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

9-fluoro-8-methoxy-2-[(3R)-1-[1-(methylsulfonylmethyl)pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (PubChem CID 146651094) has the molecular formula C20H23FN8O3S and a molecular weight of 474.52 g/mol. Its IUPAC name is 9-fluoro-8-methoxy-2-[(3R)-1-[1-(methylsulfonylmethyl)pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.

Molecular Properties

Compound Name9-fluoro-8-methoxy-2-[(3R)-1-[1-(methylsulfonylmethyl)pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
PubChem CID146651094
Molecular FormulaC20H23FN8O3S
Molecular Weight474.52 g/mol
Exact Mass474.16
IUPAC Name9-fluoro-8-methoxy-2-[(3R)-1-[1-(methylsulfonylmethyl)pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESCOc1cc2nc(N)n3nc([C@@H]4CCCN(c5cnn(CS(C)(=O)=O)c5)C4)nc3c2cc1F
InChIInChI=1S/C20H23FN8O3S/c1-32-17-7-16-14(6-15(17)21)19-25-18(26-29(19)20(22)24-16)12-4-3-5-27(9-12)13-8-23-28(10-13)11-33(2,30)31/h6-8,10,12H,3-5,9,11H2,1-2H3,(H2,22,24)/t12-/m1/s1
InChIKeyFBSMVJUUVJVYJL-GFCCVEGCSA-N
XLogP1.59
TPSA133.53 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.52
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 9-fluoro-8-methoxy-2-[(3R)-1-[1-(methylsulfonylmethyl)pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The IUPAC name of 9-fluoro-8-methoxy-2-[(3R)-1-[1-(methylsulfonylmethyl)pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (CID 146651094) is 9-fluoro-8-methoxy-2-[(3R)-1-[1-(methylsulfonylmethyl)pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.
What is the SMILES notation for 9-fluoro-8-methoxy-2-[(3R)-1-[1-(methylsulfonylmethyl)pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The canonical SMILES for 9-fluoro-8-methoxy-2-[(3R)-1-[1-(methylsulfonylmethyl)pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is COc1cc2nc(N)n3nc([C@@H]4CCCN(c5cnn(CS(C)(=O)=O)c5)C4)nc3c2cc1F.
What is the InChIKey of 9-fluoro-8-methoxy-2-[(3R)-1-[1-(methylsulfonylmethyl)pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The InChIKey is FBSMVJUUVJVYJL-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H23FN8O3S/c1-32-17-7-16-14(6-15(17)21)19-25-18(26-29(19)20(22)24-16)12-4-3-5-27(9-12)13-8-23-28(10-13)11-33(2,30)31/h6-8,10,12H,3-5,9,11H2,1-2H3,(H2,22,24)/t12-/m1/s1.
What are the key properties of 9-fluoro-8-methoxy-2-[(3R)-1-[1-(methylsulfonylmethyl)pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
9-fluoro-8-methoxy-2-[(3R)-1-[1-(methylsulfonylmethyl)pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine has a molecular weight of 474.52 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-8-methoxy-2-[(3R)-1-[1-(methylsulfonylmethyl)pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is sourced from PubChem (CID 146651094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).