1-[4-[2-[9-fluoro-8-methoxy-5-[(4-methoxy-2-methylphenyl)methylamino]-[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

C31H37FN8O5S — CID 159818199

IUPAC1-[4-[2-[9-fluoro-8-methoxy-5-[(4-methoxy-2-methylphenyl)methylamino]-[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
SMILESCOc1ccc(CNc2nc3cc(OC)c(F)cc3c3nc(C4CN(c5cnn(CC(C)(C)O)c5C)CCS4(=O)=O)nn23)c(C)c1
InChIInChI=1S/C31H37FN8O5S/c1-18-11-21(44-5)8-7-20(18)14-33-30-35-24-13-26(45-6)23(32)12-22(24)29-36-28(37-40(29)30)27-16-38(9-10-46(27,42)43)25-15-34-39(19(25)2)17-31(3,4)41/h7-8,11-13,15,27,41H,9-10,14,16-17H2,1-6H3,(H,33,35)
InChIKeyNKERHIIVNZSGFQ-UHFFFAOYSA-N
MW652.75 g/mol
LogP3.61
Rot. Bonds9

About 1-[4-[2-[9-fluoro-8-methoxy-5-[(4-methoxy-2-methylphenyl)methylamino]-[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-[9-fluoro-8-methoxy-5-[(4-methoxy-2-methylphenyl)methylamino]-[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 159818199) has the molecular formula C31H37FN8O5S and a molecular weight of 652.75 g/mol. Its IUPAC name is 1-[4-[2-[9-fluoro-8-methoxy-5-[(4-methoxy-2-methylphenyl)methylamino]-[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-[9-fluoro-8-methoxy-5-[(4-methoxy-2-methylphenyl)methylamino]-[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 CID159818199
Molecular FormulaC31H37FN8O5S
Molecular Weight652.75 g/mol
Exact Mass652.26
IUPAC Name1-[4-[2-[9-fluoro-8-methoxy-5-[(4-methoxy-2-methylphenyl)methylamino]-[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
SMILESCOc1ccc(CNc2nc3cc(OC)c(F)cc3c3nc(C4CN(c5cnn(CC(C)(C)O)c5C)CCS4(=O)=O)nn23)c(C)c1
InChIInChI=1S/C31H37FN8O5S/c1-18-11-21(44-5)8-7-20(18)14-33-30-35-24-13-26(45-6)23(32)12-22(24)29-36-28(37-40(29)30)27-16-38(9-10-46(27,42)43)25-15-34-39(19(25)2)17-31(3,4)41/h7-8,11-13,15,27,41H,9-10,14,16-17H2,1-6H3,(H,33,35)
InChIKeyNKERHIIVNZSGFQ-UHFFFAOYSA-N
XLogP3.61
TPSA149.00 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.75
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 1-[4-[2-[9-fluoro-8-methoxy-5-[(4-methoxy-2-methylphenyl)methylamino]-[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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Related Compounds

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CID 146650441
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CID 146650486
US11312719, Example 236
CID 146650494
US11312719, Example 109
CID 146650716
US11312719, Example 135
CID 146650720
US11312719, Example 96
CID 146650749
US11312719, Example 11
CID 146650983
US11312719, Example 126
CID 146651014
US11312719, Example 161
CID 146651024
US11312719, Example 250
CID 146651029
US11312719, Example 16
CID 146651033
US11312719, Example 66
CID 146651163

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[9-fluoro-8-methoxy-5-[(4-methoxy-2-methylphenyl)methylamino]-[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-[9-fluoro-8-methoxy-5-[(4-methoxy-2-methylphenyl)methylamino]-[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 159818199) is 1-[4-[2-[9-fluoro-8-methoxy-5-[(4-methoxy-2-methylphenyl)methylamino]-[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-[9-fluoro-8-methoxy-5-[(4-methoxy-2-methylphenyl)methylamino]-[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-[9-fluoro-8-methoxy-5-[(4-methoxy-2-methylphenyl)methylamino]-[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 COc1ccc(CNc2nc3cc(OC)c(F)cc3c3nc(C4CN(c5cnn(CC(C)(C)O)c5C)CCS4(=O)=O)nn23)c(C)c1.
What is the InChIKey of 1-[4-[2-[9-fluoro-8-methoxy-5-[(4-methoxy-2-methylphenyl)methylamino]-[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 NKERHIIVNZSGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN8O5S/c1-18-11-21(44-5)8-7-20(18)14-33-30-35-24-13-26(45-6)23(32)12-22(24)29-36-28(37-40(29)30)27-16-38(9-10-46(27,42)43)25-15-34-39(19(25)2)17-31(3,4)41/h7-8,11-13,15,27,41H,9-10,14,16-17H2,1-6H3,(H,33,35).
What are the key properties of 1-[4-[2-[9-fluoro-8-methoxy-5-[(4-methoxy-2-methylphenyl)methylamino]-[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-[9-fluoro-8-methoxy-5-[(4-methoxy-2-methylphenyl)methylamino]-[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 652.75 g/mol, XLogP of 3.61, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[9-fluoro-8-methoxy-5-[(4-methoxy-2-methylphenyl)methylamino]-[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 159818199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).