4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-5-yl]but-3-ynyl methanesulfonate

C17H18N4O5S — CID 172541180

IUPAC4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-5-yl]but-3-ynyl methanesulfonate
SMILESCn1nc(N2CCC(=O)NC2=O)c2cc(C#CCCOS(C)(=O)=O)ccc21
InChIInChI=1S/C17H18N4O5S/c1-20-14-7-6-12(5-3-4-10-26-27(2,24)25)11-13(14)16(19-20)21-9-8-15(22)18-17(21)23/h6-7,11H,4,8-10H2,1-2H3,(H,18,22,23)
InChIKeyUVDVJFBKEVRDMU-UHFFFAOYSA-N
MW390.42 g/mol
LogP0.74
Rot. Bonds4

About 4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-5-yl]but-3-ynyl methanesulfonate

4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-5-yl]but-3-ynyl methanesulfonate (PubChem CID 172541180) has the molecular formula C17H18N4O5S and a molecular weight of 390.42 g/mol. Its IUPAC name is 4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-5-yl]but-3-ynyl methanesulfonate.

Molecular Properties

Compound Name4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-5-yl]but-3-ynyl methanesulfonate
PubChem CID172541180
Molecular FormulaC17H18N4O5S
Molecular Weight390.42 g/mol
Exact Mass390.10
IUPAC Name4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-5-yl]but-3-ynyl methanesulfonate
SMILESCn1nc(N2CCC(=O)NC2=O)c2cc(C#CCCOS(C)(=O)=O)ccc21
InChIInChI=1S/C17H18N4O5S/c1-20-14-7-6-12(5-3-4-10-26-27(2,24)25)11-13(14)16(19-20)21-9-8-15(22)18-17(21)23/h6-7,11H,4,8-10H2,1-2H3,(H,18,22,23)
InChIKeyUVDVJFBKEVRDMU-UHFFFAOYSA-N
XLogP0.74
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]pent-4-ynyl methanesulfonate
CID 167273669
1-(6-bromo-1-methylpyrazolo[5,4-b]pyridin-3-yl)-1,3-diazinane-2,4-dione
CID 178164160
1-(1-methyl-6-piperazin-1-ylindazol-3-yl)-1,3-diazinane-2,4-dione;hydrochloride
CID 164898721
ethane;1-(5-fluoro-1,6-dimethylindazol-3-yl)-1,3-diazinane-2,4-dione
CID 177011148
1-[6-[4-[[(3-aminocyclobutyl)-methylamino]methyl]piperidin-1-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
CID 178015377
methoxymethane;1-[1-methyl-6-(1-propan-2-ylpiperidin-4-yl)indazol-3-yl]-1,3-diazinane-2,4-dione
CID 166116682
benzyl 4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperazine-1-carboxylate
CID 171565750
1-[5-fluoro-1-methyl-6-(4-propan-2-ylpiperazin-1-yl)indazol-3-yl]-1,3-diazinane-2,4-dione
CID 166468113
1-[1,5-dimethyl-6-(1-propan-2-ylpiperidin-4-yl)indazol-3-yl]-1,3-diazinane-2,4-dione
CID 170931697
1-[6-(3,3-dimethyl-2,6-dihydro-1H-pyridin-4-yl)-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
CID 178017652
1-[5-fluoro-1-methyl-6-(1-propan-2-ylpiperidin-4-yl)indazol-3-yl]-1,3-diazinane-2,4-dione
CID 166117692
1-[6-[(1-hydroxypiperidin-4-yl)amino]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
CID 171072865

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-5-yl]but-3-ynyl methanesulfonate?
The IUPAC name of 4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-5-yl]but-3-ynyl methanesulfonate (CID 172541180) is 4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-5-yl]but-3-ynyl methanesulfonate.
What is the SMILES notation for 4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-5-yl]but-3-ynyl methanesulfonate?
The canonical SMILES for 4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-5-yl]but-3-ynyl methanesulfonate is Cn1nc(N2CCC(=O)NC2=O)c2cc(C#CCCOS(C)(=O)=O)ccc21.
What is the InChIKey of 4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-5-yl]but-3-ynyl methanesulfonate?
The InChIKey is UVDVJFBKEVRDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O5S/c1-20-14-7-6-12(5-3-4-10-26-27(2,24)25)11-13(14)16(19-20)21-9-8-15(22)18-17(21)23/h6-7,11H,4,8-10H2,1-2H3,(H,18,22,23).
What are the key properties of 4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-5-yl]but-3-ynyl methanesulfonate?
4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-5-yl]but-3-ynyl methanesulfonate has a molecular weight of 390.42 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-5-yl]but-3-ynyl methanesulfonate is sourced from PubChem (CID 172541180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).