5-[4-amino-5-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methylsulfanyl]-1,2,4-triazol-3-yl]-N,4-dimethyl-1,3-thiazol-2-amine

C16H20N12S2 — CID 127032964

IUPAC5-[4-amino-5-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methylsulfanyl]-1,2,4-triazol-3-yl]-N,4-dimethyl-1,3-thiazol-2-amine
SMILESCNc1nc(C)c(-c2nnc(SCc3cn(Cc4cnc(C)nc4N)nn3)n2N)s1
InChIInChI=1S/C16H20N12S2/c1-8-12(30-15(19-3)21-8)14-24-25-16(28(14)18)29-7-11-6-27(26-23-11)5-10-4-20-9(2)22-13(10)17/h4,6H,5,7,18H2,1-3H3,(H,19,21)(H2,17,20,22)
InChIKeyYKSDNIRCKXDFPZ-UHFFFAOYSA-N
MW444.55 g/mol
LogP1.08
Rot. Bonds7

About 5-[4-amino-5-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methylsulfanyl]-1,2,4-triazol-3-yl]-N,4-dimethyl-1,3-thiazol-2-amine

5-[4-amino-5-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methylsulfanyl]-1,2,4-triazol-3-yl]-N,4-dimethyl-1,3-thiazol-2-amine (PubChem CID 127032964) has the molecular formula C16H20N12S2 and a molecular weight of 444.55 g/mol. Its IUPAC name is 5-[4-amino-5-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methylsulfanyl]-1,2,4-triazol-3-yl]-N,4-dimethyl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[4-amino-5-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methylsulfanyl]-1,2,4-triazol-3-yl]-N,4-dimethyl-1,3-thiazol-2-amine
PubChem CID127032964
Molecular FormulaC16H20N12S2
Molecular Weight444.55 g/mol
Exact Mass444.14
IUPAC Name5-[4-amino-5-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methylsulfanyl]-1,2,4-triazol-3-yl]-N,4-dimethyl-1,3-thiazol-2-amine
SMILESCNc1nc(C)c(-c2nnc(SCc3cn(Cc4cnc(C)nc4N)nn3)n2N)s1
InChIInChI=1S/C16H20N12S2/c1-8-12(30-15(19-3)21-8)14-24-25-16(28(14)18)29-7-11-6-27(26-23-11)5-10-4-20-9(2)22-13(10)17/h4,6H,5,7,18H2,1-3H3,(H,19,21)(H2,17,20,22)
InChIKeyYKSDNIRCKXDFPZ-UHFFFAOYSA-N
XLogP1.08
TPSA164.16 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.55
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze 5-[4-amino-5-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methylsulfanyl]-1,2,4-triazol-3-yl]-N,4-dimethyl-1,3-thiazol-2-amine with MolForge

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Related Compounds

US9096589, 5,8-Dimethyl-2-[2-(1-methyl-4-thiazol-2-yl-1H-imidazol-2-yl)-ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine
CID 53250649
5-[4-Amino-5-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methylsulfanyl]-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazol-2-amine
CID 127032963
5-[4-Amino-5-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methylsulfanyl]-1,2,4-triazol-3-yl]-4-(trifluoromethyl)-1,3-thiazol-2-amine
CID 127032965
5-[4-amino-5-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methylsulfanyl]-1,2,4-triazol-3-yl]-N-methyl-4-(trifluoromethyl)-1,3-thiazol-2-amine
CID 127032966
1-methyl-N~6~-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 134697310
1-methyl-6-propyl-N-{[2-(2-pyrimidinyl)-1,3-thiazol-4-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 56919357
N-ethyl-4-[[4-(4-methylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]methyl]-1,3-thiazol-2-amine
CID 60093035
4-[5-[2-(5,8-Dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-1-methyl-1,2,4-triazol-3-yl]-1,3-thiazole
CID 67256532
1-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 30007459
1-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 47282291
1-methyl-N-(1,3-thiazol-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 49430854
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
CID 52104032

Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-5-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methylsulfanyl]-1,2,4-triazol-3-yl]-N,4-dimethyl-1,3-thiazol-2-amine?
The IUPAC name of 5-[4-amino-5-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methylsulfanyl]-1,2,4-triazol-3-yl]-N,4-dimethyl-1,3-thiazol-2-amine (CID 127032964) is 5-[4-amino-5-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methylsulfanyl]-1,2,4-triazol-3-yl]-N,4-dimethyl-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[4-amino-5-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methylsulfanyl]-1,2,4-triazol-3-yl]-N,4-dimethyl-1,3-thiazol-2-amine?
The canonical SMILES for 5-[4-amino-5-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methylsulfanyl]-1,2,4-triazol-3-yl]-N,4-dimethyl-1,3-thiazol-2-amine is CNc1nc(C)c(-c2nnc(SCc3cn(Cc4cnc(C)nc4N)nn3)n2N)s1.
What is the InChIKey of 5-[4-amino-5-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methylsulfanyl]-1,2,4-triazol-3-yl]-N,4-dimethyl-1,3-thiazol-2-amine?
The InChIKey is YKSDNIRCKXDFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N12S2/c1-8-12(30-15(19-3)21-8)14-24-25-16(28(14)18)29-7-11-6-27(26-23-11)5-10-4-20-9(2)22-13(10)17/h4,6H,5,7,18H2,1-3H3,(H,19,21)(H2,17,20,22).
What are the key properties of 5-[4-amino-5-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methylsulfanyl]-1,2,4-triazol-3-yl]-N,4-dimethyl-1,3-thiazol-2-amine?
5-[4-amino-5-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methylsulfanyl]-1,2,4-triazol-3-yl]-N,4-dimethyl-1,3-thiazol-2-amine has a molecular weight of 444.55 g/mol, XLogP of 1.08, 7 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-amino-5-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methylsulfanyl]-1,2,4-triazol-3-yl]-N,4-dimethyl-1,3-thiazol-2-amine is sourced from PubChem (CID 127032964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).