2-[1-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

C19H21N7S2 — CID 55483898

IUPAC2-[1-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
SMILESCc1ccc(-c2nnc(SC(C)c3nc(N)c4c(C)c(C)sc4n3)n2N)cc1
InChIInChI=1S/C19H21N7S2/c1-9-5-7-13(8-6-9)17-24-25-19(26(17)21)28-12(4)16-22-15(20)14-10(2)11(3)27-18(14)23-16/h5-8,12H,21H2,1-4H3,(H2,20,22,23)
InChIKeyIIUFSXKRJSDKAP-UHFFFAOYSA-N
MW411.56 g/mol
LogP4.02
Rot. Bonds4

About 2-[1-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

2-[1-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 55483898) has the molecular formula C19H21N7S2 and a molecular weight of 411.56 g/mol. Its IUPAC name is 2-[1-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[1-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
PubChem CID55483898
Molecular FormulaC19H21N7S2
Molecular Weight411.56 g/mol
Exact Mass411.13
IUPAC Name2-[1-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
SMILESCc1ccc(-c2nnc(SC(C)c3nc(N)c4c(C)c(C)sc4n3)n2N)cc1
InChIInChI=1S/C19H21N7S2/c1-9-5-7-13(8-6-9)17-24-25-19(26(17)21)28-12(4)16-22-15(20)14-10(2)11(3)27-18(14)23-16/h5-8,12H,21H2,1-4H3,(H2,20,22,23)
InChIKeyIIUFSXKRJSDKAP-UHFFFAOYSA-N
XLogP4.02
TPSA108.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.56
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[1-(1-cyclopropylimidazol-2-yl)sulfanylethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 71899775
3-(4-methylphenyl)-5-[(1S)-1-phenylethyl]sulfanyl-1,2,4-triazol-4-amine
CID 7987438
2-[1-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 55483538
2-[[5-[1-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 56520695
3-[1-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)ethylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one
CID 55483899
2-[(1R)-1-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7247241
5,6-dimethyl-2-[1-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]thieno[2,3-d]pyrimidin-4-amine
CID 56521464
2-[(1S)-1-chloroethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 40973732
3-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 8025445
2-[(1R)-1-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 41155687
3-(4-methylphenyl)-5-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,2,4-triazol-4-amine
CID 46604393
2-[(1R)-1-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7165128

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-[1-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine (CID 55483898) is 2-[1-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-[1-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-[1-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine is Cc1ccc(-c2nnc(SC(C)c3nc(N)c4c(C)c(C)sc4n3)n2N)cc1.
What is the InChIKey of 2-[1-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is IIUFSXKRJSDKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7S2/c1-9-5-7-13(8-6-9)17-24-25-19(26(17)21)28-12(4)16-22-15(20)14-10(2)11(3)27-18(14)23-16/h5-8,12H,21H2,1-4H3,(H2,20,22,23).
What are the key properties of 2-[1-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine?
2-[1-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 411.56 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 55483898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).