2-[(2,6-dichlorophenyl)methyl]-N-(3-fluoro-4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-amine

C19H13Cl2FN4O2S2 — CID 42641120

IUPAC2-[(2,6-dichlorophenyl)methyl]-N-(3-fluoro-4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
SMILESCS(=O)(=O)c1ccc(Nc2ncnc3sc(Cc4c(Cl)cccc4Cl)nc23)cc1F
InChIInChI=1S/C19H13Cl2FN4O2S2/c1-30(27,28)15-6-5-10(7-14(15)22)25-18-17-19(24-9-23-18)29-16(26-17)8-11-12(20)3-2-4-13(11)21/h2-7,9H,8H2,1H3,(H,23,24,25)
InChIKeyZYXRSDDSQQTLOZ-UHFFFAOYSA-N
MW483.38 g/mol
LogP5.27
Rot. Bonds5

About 2-[(2,6-dichlorophenyl)methyl]-N-(3-fluoro-4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-amine

2-[(2,6-dichlorophenyl)methyl]-N-(3-fluoro-4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-amine (PubChem CID 42641120) has the molecular formula C19H13Cl2FN4O2S2 and a molecular weight of 483.38 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methyl]-N-(3-fluoro-4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-amine.

Molecular Properties

Compound Name2-[(2,6-dichlorophenyl)methyl]-N-(3-fluoro-4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
PubChem CID42641120
Molecular FormulaC19H13Cl2FN4O2S2
Molecular Weight483.38 g/mol
Exact Mass481.98
IUPAC Name2-[(2,6-dichlorophenyl)methyl]-N-(3-fluoro-4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
SMILESCS(=O)(=O)c1ccc(Nc2ncnc3sc(Cc4c(Cl)cccc4Cl)nc23)cc1F
InChIInChI=1S/C19H13Cl2FN4O2S2/c1-30(27,28)15-6-5-10(7-14(15)22)25-18-17-19(24-9-23-18)29-16(26-17)8-11-12(20)3-2-4-13(11)21/h2-7,9H,8H2,1H3,(H,23,24,25)
InChIKeyZYXRSDDSQQTLOZ-UHFFFAOYSA-N
XLogP5.27
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.38
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)methyl]-N-(3-fluoro-4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
The IUPAC name of 2-[(2,6-dichlorophenyl)methyl]-N-(3-fluoro-4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-amine (CID 42641120) is 2-[(2,6-dichlorophenyl)methyl]-N-(3-fluoro-4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-amine.
What is the SMILES notation for 2-[(2,6-dichlorophenyl)methyl]-N-(3-fluoro-4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
The canonical SMILES for 2-[(2,6-dichlorophenyl)methyl]-N-(3-fluoro-4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-amine is CS(=O)(=O)c1ccc(Nc2ncnc3sc(Cc4c(Cl)cccc4Cl)nc23)cc1F.
What is the InChIKey of 2-[(2,6-dichlorophenyl)methyl]-N-(3-fluoro-4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
The InChIKey is ZYXRSDDSQQTLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2FN4O2S2/c1-30(27,28)15-6-5-10(7-14(15)22)25-18-17-19(24-9-23-18)29-16(26-17)8-11-12(20)3-2-4-13(11)21/h2-7,9H,8H2,1H3,(H,23,24,25).
What are the key properties of 2-[(2,6-dichlorophenyl)methyl]-N-(3-fluoro-4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
2-[(2,6-dichlorophenyl)methyl]-N-(3-fluoro-4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-amine has a molecular weight of 483.38 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorophenyl)methyl]-N-(3-fluoro-4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-amine is sourced from PubChem (CID 42641120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).