[(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[6-methyl-2-(trifluoromethyl)-3-pyridinyl]carbamate

C18H19F3N8O2S — CID 122444336

IUPAC[(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[6-methyl-2-(trifluoromethyl)-3-pyridinyl]carbamate
SMILESCc1ccc(NC(=O)ON2CCN(c3nc(N)nc4scnc34)[C@@H](C)C2)c(C(F)(F)F)n1
InChIInChI=1S/C18H19F3N8O2S/c1-9-3-4-11(13(24-9)18(19,20)21)25-17(30)31-28-5-6-29(10(2)7-28)14-12-15(32-8-23-12)27-16(22)26-14/h3-4,8,10H,5-7H2,1-2H3,(H,25,30)(H2,22,26,27)/t10-/m0/s1
InChIKeyCBTSKCWCLYAGKN-JTQLQIEISA-N
MW468.47 g/mol
LogP3.06
Rot. Bonds3

About [(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[6-methyl-2-(trifluoromethyl)-3-pyridinyl]carbamate

[(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[6-methyl-2-(trifluoromethyl)-3-pyridinyl]carbamate (PubChem CID 122444336) has the molecular formula C18H19F3N8O2S and a molecular weight of 468.47 g/mol. Its IUPAC name is [(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[6-methyl-2-(trifluoromethyl)-3-pyridinyl]carbamate.

Molecular Properties

Compound Name[(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[6-methyl-2-(trifluoromethyl)-3-pyridinyl]carbamate
PubChem CID122444336
Molecular FormulaC18H19F3N8O2S
Molecular Weight468.47 g/mol
Exact Mass468.13
IUPAC Name[(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[6-methyl-2-(trifluoromethyl)-3-pyridinyl]carbamate
SMILESCc1ccc(NC(=O)ON2CCN(c3nc(N)nc4scnc34)[C@@H](C)C2)c(C(F)(F)F)n1
InChIInChI=1S/C18H19F3N8O2S/c1-9-3-4-11(13(24-9)18(19,20)21)25-17(30)31-28-5-6-29(10(2)7-28)14-12-15(32-8-23-12)27-16(22)26-14/h3-4,8,10H,5-7H2,1-2H3,(H,25,30)(H2,22,26,27)/t10-/m0/s1
InChIKeyCBTSKCWCLYAGKN-JTQLQIEISA-N
XLogP3.06
TPSA122.39 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.47
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[6-methyl-2-(trifluoromethyl)-3-pyridinyl]carbamate?
The IUPAC name of [(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[6-methyl-2-(trifluoromethyl)-3-pyridinyl]carbamate (CID 122444336) is [(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[6-methyl-2-(trifluoromethyl)-3-pyridinyl]carbamate.
What is the SMILES notation for [(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[6-methyl-2-(trifluoromethyl)-3-pyridinyl]carbamate?
The canonical SMILES for [(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[6-methyl-2-(trifluoromethyl)-3-pyridinyl]carbamate is Cc1ccc(NC(=O)ON2CCN(c3nc(N)nc4scnc34)[C@@H](C)C2)c(C(F)(F)F)n1.
What is the InChIKey of [(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[6-methyl-2-(trifluoromethyl)-3-pyridinyl]carbamate?
The InChIKey is CBTSKCWCLYAGKN-JTQLQIEISA-N. The full InChI is InChI=1S/C18H19F3N8O2S/c1-9-3-4-11(13(24-9)18(19,20)21)25-17(30)31-28-5-6-29(10(2)7-28)14-12-15(32-8-23-12)27-16(22)26-14/h3-4,8,10H,5-7H2,1-2H3,(H,25,30)(H2,22,26,27)/t10-/m0/s1.
What are the key properties of [(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[6-methyl-2-(trifluoromethyl)-3-pyridinyl]carbamate?
[(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[6-methyl-2-(trifluoromethyl)-3-pyridinyl]carbamate has a molecular weight of 468.47 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[6-methyl-2-(trifluoromethyl)-3-pyridinyl]carbamate is sourced from PubChem (CID 122444336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).