1-[4-[2-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-5-methylpyrazol-1-yl]-2-methylpropan-2-ol

C22H27FN8O4S — CID 146651019

IUPAC1-[4-[2-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-5-methylpyrazol-1-yl]-2-methylpropan-2-ol
SMILESCOc1cc2nc(N)n3nc(C4CN(c5cnn(CC(C)(C)O)c5C)CCS4(=O)=O)nc3c2cc1F
InChIInChI=1S/C22H27FN8O4S/c1-12-16(9-25-30(12)11-22(2,3)32)29-5-6-36(33,34)18(10-29)19-27-20-13-7-14(23)17(35-4)8-15(13)26-21(24)31(20)28-19/h7-9,18,32H,5-6,10-11H2,1-4H3,(H2,24,26)
InChIKeyAFURUFSWHYVUTH-UHFFFAOYSA-N
MW518.58 g/mol
LogP1.26
Rot. Bonds5

About 1-[4-[2-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-5-methylpyrazol-1-yl]-2-methylpropan-2-ol

1-[4-[2-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-5-methylpyrazol-1-yl]-2-methylpropan-2-ol (PubChem CID 146651019) has the molecular formula C22H27FN8O4S and a molecular weight of 518.58 g/mol. Its IUPAC name is 1-[4-[2-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-5-methylpyrazol-1-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[2-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-5-methylpyrazol-1-yl]-2-methylpropan-2-ol
PubChem CID146651019
Molecular FormulaC22H27FN8O4S
Molecular Weight518.58 g/mol
Exact Mass518.19
IUPAC Name1-[4-[2-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-5-methylpyrazol-1-yl]-2-methylpropan-2-ol
SMILESCOc1cc2nc(N)n3nc(C4CN(c5cnn(CC(C)(C)O)c5C)CCS4(=O)=O)nc3c2cc1F
InChIInChI=1S/C22H27FN8O4S/c1-12-16(9-25-30(12)11-22(2,3)32)29-5-6-36(33,34)18(10-29)19-27-20-13-7-14(23)17(35-4)8-15(13)26-21(24)31(20)28-19/h7-9,18,32H,5-6,10-11H2,1-4H3,(H2,24,26)
InChIKeyAFURUFSWHYVUTH-UHFFFAOYSA-N
XLogP1.26
TPSA153.76 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.58
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 1-[4-[2-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-5-methylpyrazol-1-yl]-2-methylpropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-5-methylpyrazol-1-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[4-[2-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-5-methylpyrazol-1-yl]-2-methylpropan-2-ol (CID 146651019) is 1-[4-[2-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-5-methylpyrazol-1-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[4-[2-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-5-methylpyrazol-1-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[4-[2-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-5-methylpyrazol-1-yl]-2-methylpropan-2-ol is COc1cc2nc(N)n3nc(C4CN(c5cnn(CC(C)(C)O)c5C)CCS4(=O)=O)nc3c2cc1F.
What is the InChIKey of 1-[4-[2-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-5-methylpyrazol-1-yl]-2-methylpropan-2-ol?
The InChIKey is AFURUFSWHYVUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN8O4S/c1-12-16(9-25-30(12)11-22(2,3)32)29-5-6-36(33,34)18(10-29)19-27-20-13-7-14(23)17(35-4)8-15(13)26-21(24)31(20)28-19/h7-9,18,32H,5-6,10-11H2,1-4H3,(H2,24,26).
What are the key properties of 1-[4-[2-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-5-methylpyrazol-1-yl]-2-methylpropan-2-ol?
1-[4-[2-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-5-methylpyrazol-1-yl]-2-methylpropan-2-ol has a molecular weight of 518.58 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-5-methylpyrazol-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 146651019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).