8-(5-fluoropyrimidin-2-yl)-15-methyl-4-(methylsulfonylmethyl)-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one

C21H18FN5O3S — CID 118863418

IUPAC8-(5-fluoropyrimidin-2-yl)-15-methyl-4-(methylsulfonylmethyl)-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one
SMILESCn1cc2c3c(c[nH]c3c1=O)CN(c1ncc(F)cn1)c1ccc(CS(C)(=O)=O)cc1-2
InChIInChI=1S/C21H18FN5O3S/c1-26-10-16-15-5-12(11-31(2,29)30)3-4-17(15)27(21-24-7-14(22)8-25-21)9-13-6-23-19(18(13)16)20(26)28/h3-8,10,23H,9,11H2,1-2H3
InChIKeyWMIWDOSRONYQDO-UHFFFAOYSA-N
MW439.47 g/mol
LogP2.66
Rot. Bonds3

About 8-(5-fluoropyrimidin-2-yl)-15-methyl-4-(methylsulfonylmethyl)-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one

8-(5-fluoropyrimidin-2-yl)-15-methyl-4-(methylsulfonylmethyl)-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one (PubChem CID 118863418) has the molecular formula C21H18FN5O3S and a molecular weight of 439.47 g/mol. Its IUPAC name is 8-(5-fluoropyrimidin-2-yl)-15-methyl-4-(methylsulfonylmethyl)-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one.

Molecular Properties

Compound Name8-(5-fluoropyrimidin-2-yl)-15-methyl-4-(methylsulfonylmethyl)-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one
PubChem CID118863418
Molecular FormulaC21H18FN5O3S
Molecular Weight439.47 g/mol
Exact Mass439.11
IUPAC Name8-(5-fluoropyrimidin-2-yl)-15-methyl-4-(methylsulfonylmethyl)-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one
SMILESCn1cc2c3c(c[nH]c3c1=O)CN(c1ncc(F)cn1)c1ccc(CS(C)(=O)=O)cc1-2
InChIInChI=1S/C21H18FN5O3S/c1-26-10-16-15-5-12(11-31(2,29)30)3-4-17(15)27(21-24-7-14(22)8-25-21)9-13-6-23-19(18(13)16)20(26)28/h3-8,10,23H,9,11H2,1-2H3
InChIKeyWMIWDOSRONYQDO-UHFFFAOYSA-N
XLogP2.66
TPSA100.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-(5-fluoropyrimidin-2-yl)-15-methyl-4-(methylsulfonylmethyl)-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(5-fluoropyrimidin-2-yl)-15-methyl-4-(methylsulfonylmethyl)-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one?
The IUPAC name of 8-(5-fluoropyrimidin-2-yl)-15-methyl-4-(methylsulfonylmethyl)-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one (CID 118863418) is 8-(5-fluoropyrimidin-2-yl)-15-methyl-4-(methylsulfonylmethyl)-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one.
What is the SMILES notation for 8-(5-fluoropyrimidin-2-yl)-15-methyl-4-(methylsulfonylmethyl)-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one?
The canonical SMILES for 8-(5-fluoropyrimidin-2-yl)-15-methyl-4-(methylsulfonylmethyl)-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one is Cn1cc2c3c(c[nH]c3c1=O)CN(c1ncc(F)cn1)c1ccc(CS(C)(=O)=O)cc1-2.
What is the InChIKey of 8-(5-fluoropyrimidin-2-yl)-15-methyl-4-(methylsulfonylmethyl)-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one?
The InChIKey is WMIWDOSRONYQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O3S/c1-26-10-16-15-5-12(11-31(2,29)30)3-4-17(15)27(21-24-7-14(22)8-25-21)9-13-6-23-19(18(13)16)20(26)28/h3-8,10,23H,9,11H2,1-2H3.
What are the key properties of 8-(5-fluoropyrimidin-2-yl)-15-methyl-4-(methylsulfonylmethyl)-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one?
8-(5-fluoropyrimidin-2-yl)-15-methyl-4-(methylsulfonylmethyl)-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one has a molecular weight of 439.47 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-fluoropyrimidin-2-yl)-15-methyl-4-(methylsulfonylmethyl)-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one is sourced from PubChem (CID 118863418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).