[2,4-dichloro-6-[[4-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]piperazin-1-yl]methyl]phenyl] 2,2,2-trifluoroacetate

C20H17Cl2F3N6O4S — CID 87287991

IUPAC[2,4-dichloro-6-[[4-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]piperazin-1-yl]methyl]phenyl] 2,2,2-trifluoroacetate
SMILESCOc1ncnc2sc(NC(=O)N3CCN(Cc4cc(Cl)cc(Cl)c4OC(=O)C(F)(F)F)CC3)nc12
InChIInChI=1S/C20H17Cl2F3N6O4S/c1-34-15-13-16(27-9-26-15)36-18(28-13)29-19(33)31-4-2-30(3-5-31)8-10-6-11(21)7-12(22)14(10)35-17(32)20(23,24)25/h6-7,9H,2-5,8H2,1H3,(H,28,29,33)
InChIKeyDCIIJXGLAQTOOF-UHFFFAOYSA-N
MW565.36 g/mol
LogP4.22
Rot. Bonds5

About [2,4-dichloro-6-[[4-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]piperazin-1-yl]methyl]phenyl] 2,2,2-trifluoroacetate

[2,4-dichloro-6-[[4-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]piperazin-1-yl]methyl]phenyl] 2,2,2-trifluoroacetate (PubChem CID 87287991) has the molecular formula C20H17Cl2F3N6O4S and a molecular weight of 565.36 g/mol. Its IUPAC name is [2,4-dichloro-6-[[4-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]piperazin-1-yl]methyl]phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2,4-dichloro-6-[[4-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]piperazin-1-yl]methyl]phenyl] 2,2,2-trifluoroacetate
PubChem CID87287991
Molecular FormulaC20H17Cl2F3N6O4S
Molecular Weight565.36 g/mol
Exact Mass564.04
IUPAC Name[2,4-dichloro-6-[[4-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]piperazin-1-yl]methyl]phenyl] 2,2,2-trifluoroacetate
SMILESCOc1ncnc2sc(NC(=O)N3CCN(Cc4cc(Cl)cc(Cl)c4OC(=O)C(F)(F)F)CC3)nc12
InChIInChI=1S/C20H17Cl2F3N6O4S/c1-34-15-13-16(27-9-26-15)36-18(28-13)29-19(33)31-4-2-30(3-5-31)8-10-6-11(21)7-12(22)14(10)35-17(32)20(23,24)25/h6-7,9H,2-5,8H2,1H3,(H,28,29,33)
InChIKeyDCIIJXGLAQTOOF-UHFFFAOYSA-N
XLogP4.22
TPSA109.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.36
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,4-dichloro-6-[[4-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]piperazin-1-yl]methyl]phenyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2,4-dichloro-6-[[4-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]piperazin-1-yl]methyl]phenyl] 2,2,2-trifluoroacetate (CID 87287991) is [2,4-dichloro-6-[[4-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]piperazin-1-yl]methyl]phenyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2,4-dichloro-6-[[4-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]piperazin-1-yl]methyl]phenyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2,4-dichloro-6-[[4-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]piperazin-1-yl]methyl]phenyl] 2,2,2-trifluoroacetate is COc1ncnc2sc(NC(=O)N3CCN(Cc4cc(Cl)cc(Cl)c4OC(=O)C(F)(F)F)CC3)nc12.
What is the InChIKey of [2,4-dichloro-6-[[4-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]piperazin-1-yl]methyl]phenyl] 2,2,2-trifluoroacetate?
The InChIKey is DCIIJXGLAQTOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2F3N6O4S/c1-34-15-13-16(27-9-26-15)36-18(28-13)29-19(33)31-4-2-30(3-5-31)8-10-6-11(21)7-12(22)14(10)35-17(32)20(23,24)25/h6-7,9H,2-5,8H2,1H3,(H,28,29,33).
What are the key properties of [2,4-dichloro-6-[[4-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]piperazin-1-yl]methyl]phenyl] 2,2,2-trifluoroacetate?
[2,4-dichloro-6-[[4-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]piperazin-1-yl]methyl]phenyl] 2,2,2-trifluoroacetate has a molecular weight of 565.36 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dichloro-6-[[4-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]piperazin-1-yl]methyl]phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87287991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).