(15R)-5-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]oxy]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one

C20H18ClN7O2S — CID 118937015

IUPAC(15R)-5-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]oxy]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
SMILESC[C@@H]1CNc2c(sc3ccc4nc(Oc5nc(Cl)nc(N(C)C)n5)ccc4c23)C(=O)N1
InChIInChI=1S/C20H18ClN7O2S/c1-9-8-22-15-14-10-4-7-13(30-20-26-18(21)25-19(27-20)28(2)3)24-11(10)5-6-12(14)31-16(15)17(29)23-9/h4-7,9,22H,8H2,1-3H3,(H,23,29)/t9-/m1/s1
InChIKeyCLDJCYUDBGCGMY-SECBINFHSA-N
MW455.93 g/mol
LogP3.69
Rot. Bonds3

About (15R)-5-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]oxy]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one

(15R)-5-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]oxy]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one (PubChem CID 118937015) has the molecular formula C20H18ClN7O2S and a molecular weight of 455.93 g/mol. Its IUPAC name is (15R)-5-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]oxy]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one.

Molecular Properties

Compound Name(15R)-5-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]oxy]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
PubChem CID118937015
Molecular FormulaC20H18ClN7O2S
Molecular Weight455.93 g/mol
Exact Mass455.09
IUPAC Name(15R)-5-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]oxy]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
SMILESC[C@@H]1CNc2c(sc3ccc4nc(Oc5nc(Cl)nc(N(C)C)n5)ccc4c23)C(=O)N1
InChIInChI=1S/C20H18ClN7O2S/c1-9-8-22-15-14-10-4-7-13(30-20-26-18(21)25-19(27-20)28(2)3)24-11(10)5-6-12(14)31-16(15)17(29)23-9/h4-7,9,22H,8H2,1-3H3,(H,23,29)/t9-/m1/s1
InChIKeyCLDJCYUDBGCGMY-SECBINFHSA-N
XLogP3.69
TPSA105.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.93
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (15R)-5-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]oxy]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (15R)-5-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]oxy]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?
The IUPAC name of (15R)-5-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]oxy]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one (CID 118937015) is (15R)-5-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]oxy]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one.
What is the SMILES notation for (15R)-5-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]oxy]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?
The canonical SMILES for (15R)-5-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]oxy]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one is C[C@@H]1CNc2c(sc3ccc4nc(Oc5nc(Cl)nc(N(C)C)n5)ccc4c23)C(=O)N1.
What is the InChIKey of (15R)-5-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]oxy]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?
The InChIKey is CLDJCYUDBGCGMY-SECBINFHSA-N. The full InChI is InChI=1S/C20H18ClN7O2S/c1-9-8-22-15-14-10-4-7-13(30-20-26-18(21)25-19(27-20)28(2)3)24-11(10)5-6-12(14)31-16(15)17(29)23-9/h4-7,9,22H,8H2,1-3H3,(H,23,29)/t9-/m1/s1.
What are the key properties of (15R)-5-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]oxy]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?
(15R)-5-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]oxy]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one has a molecular weight of 455.93 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (15R)-5-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]oxy]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one is sourced from PubChem (CID 118937015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).