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

C21H25FN8O3S — CID 164607503

IUPAC9-fluoro-8-methoxy-2-[(3S)-1-[3-methyl-1-(methylsulfonylmethyl)pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESCOc1cc2nc(N)n3nc([C@H]4CCCN(c5cn(CS(C)(=O)=O)nc5C)C4)nc3c2cc1F
InChIInChI=1S/C21H25FN8O3S/c1-12-17(10-29(26-12)11-34(3,31)32)28-6-4-5-13(9-28)19-25-20-14-7-15(22)18(33-2)8-16(14)24-21(23)30(20)27-19/h7-8,10,13H,4-6,9,11H2,1-3H3,(H2,23,24)/t13-/m0/s1
InChIKeyRHFLIXVIJLCBAA-ZDUSSCGKSA-N
MW488.55 g/mol
LogP1.90
Rot. Bonds5

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

9-fluoro-8-methoxy-2-[(3S)-1-[3-methyl-1-(methylsulfonylmethyl)pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (PubChem CID 164607503) has the molecular formula C21H25FN8O3S and a molecular weight of 488.55 g/mol. Its IUPAC name is 9-fluoro-8-methoxy-2-[(3S)-1-[3-methyl-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-[(3S)-1-[3-methyl-1-(methylsulfonylmethyl)pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
PubChem CID164607503
Molecular FormulaC21H25FN8O3S
Molecular Weight488.55 g/mol
Exact Mass488.18
IUPAC Name9-fluoro-8-methoxy-2-[(3S)-1-[3-methyl-1-(methylsulfonylmethyl)pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESCOc1cc2nc(N)n3nc([C@H]4CCCN(c5cn(CS(C)(=O)=O)nc5C)C4)nc3c2cc1F
InChIInChI=1S/C21H25FN8O3S/c1-12-17(10-29(26-12)11-34(3,31)32)28-6-4-5-13(9-28)19-25-20-14-7-15(22)18(33-2)8-16(14)24-21(23)30(20)27-19/h7-8,10,13H,4-6,9,11H2,1-3H3,(H2,23,24)/t13-/m0/s1
InChIKeyRHFLIXVIJLCBAA-ZDUSSCGKSA-N
XLogP1.90
TPSA133.53 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.55
LogP ≤ 51.90
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-[(3S)-1-[3-methyl-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-[(3S)-1-[3-methyl-1-(methylsulfonylmethyl)pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (CID 164607503) is 9-fluoro-8-methoxy-2-[(3S)-1-[3-methyl-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-[(3S)-1-[3-methyl-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-[(3S)-1-[3-methyl-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(c5cn(CS(C)(=O)=O)nc5C)C4)nc3c2cc1F.
What is the InChIKey of 9-fluoro-8-methoxy-2-[(3S)-1-[3-methyl-1-(methylsulfonylmethyl)pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The InChIKey is RHFLIXVIJLCBAA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H25FN8O3S/c1-12-17(10-29(26-12)11-34(3,31)32)28-6-4-5-13(9-28)19-25-20-14-7-15(22)18(33-2)8-16(14)24-21(23)30(20)27-19/h7-8,10,13H,4-6,9,11H2,1-3H3,(H2,23,24)/t13-/m0/s1.
What are the key properties of 9-fluoro-8-methoxy-2-[(3S)-1-[3-methyl-1-(methylsulfonylmethyl)pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
9-fluoro-8-methoxy-2-[(3S)-1-[3-methyl-1-(methylsulfonylmethyl)pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine has a molecular weight of 488.55 g/mol, XLogP of 1.90, 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-[(3S)-1-[3-methyl-1-(methylsulfonylmethyl)pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is sourced from PubChem (CID 164607503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).