10-[1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

C17H21N7OS2 — CID 43035831

IUPAC10-[1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCC(Sc1nc2sc3c(c2c(=O)n1C)CCC3)c1nc(N)nc(N(C)C)n1
InChIInChI=1S/C17H21N7OS2/c1-8(12-19-15(18)22-16(20-12)23(2)3)26-17-21-13-11(14(25)24(17)4)9-6-5-7-10(9)27-13/h8H,5-7H2,1-4H3,(H2,18,19,20,22)
InChIKeyCIBDWWZLWOOSSR-UHFFFAOYSA-N
MW403.54 g/mol
LogP2.17
Rot. Bonds4

About 10-[1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

10-[1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (PubChem CID 43035831) has the molecular formula C17H21N7OS2 and a molecular weight of 403.54 g/mol. Its IUPAC name is 10-[1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.

Molecular Properties

Compound Name10-[1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
PubChem CID43035831
Molecular FormulaC17H21N7OS2
Molecular Weight403.54 g/mol
Exact Mass403.12
IUPAC Name10-[1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCC(Sc1nc2sc3c(c2c(=O)n1C)CCC3)c1nc(N)nc(N(C)C)n1
InChIInChI=1S/C17H21N7OS2/c1-8(12-19-15(18)22-16(20-12)23(2)3)26-17-21-13-11(14(25)24(17)4)9-6-5-7-10(9)27-13/h8H,5-7H2,1-4H3,(H2,18,19,20,22)
InChIKeyCIBDWWZLWOOSSR-UHFFFAOYSA-N
XLogP2.17
TPSA102.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.54
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 10-[1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one with MolForge

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Related Compounds

(2S)-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 2552460
11-methyl-10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 2258983
10-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 8601176
diethyl 2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanedioate
CID 3135960
3-methyl-2-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 133425445
N-cyclohexyl-N-methyl-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 112773835
2-[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 112773843
2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N,N-bis(2-methylpropyl)acetamide
CID 2491320
(2R)-N-cyclopentyl-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 2633626
2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate
CID 7119501
11-methyl-10-(2-piperidin-1-ylethylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 3169057
N-benzyl-N-methyl-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 112773830

Frequently Asked Questions

What is the IUPAC name of 10-[1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The IUPAC name of 10-[1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (CID 43035831) is 10-[1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.
What is the SMILES notation for 10-[1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The canonical SMILES for 10-[1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is CC(Sc1nc2sc3c(c2c(=O)n1C)CCC3)c1nc(N)nc(N(C)C)n1.
What is the InChIKey of 10-[1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The InChIKey is CIBDWWZLWOOSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7OS2/c1-8(12-19-15(18)22-16(20-12)23(2)3)26-17-21-13-11(14(25)24(17)4)9-6-5-7-10(9)27-13/h8H,5-7H2,1-4H3,(H2,18,19,20,22).
What are the key properties of 10-[1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
10-[1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one has a molecular weight of 403.54 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is sourced from PubChem (CID 43035831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).