5-[5-[(7-bromopyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-3-amine

C17H15BrFN7O2S — CID 145126548

IUPAC5-[5-[(7-bromopyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=NC(c2cc(Nc3ncnc4cc(Br)cnc34)ccc2F)CS1(=O)=O
InChIInChI=1S/C17H15BrFN7O2S/c1-26-17(20)25-14(7-29(26,27)28)11-5-10(2-3-12(11)19)24-16-15-13(22-8-23-16)4-9(18)6-21-15/h2-6,8,14H,7H2,1H3,(H2,20,25)(H,22,23,24)
InChIKeyWCHLZKHZQSSEQS-UHFFFAOYSA-N
MW480.32 g/mol
LogP2.30
Rot. Bonds3

About 5-[5-[(7-bromopyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-3-amine

5-[5-[(7-bromopyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-3-amine (PubChem CID 145126548) has the molecular formula C17H15BrFN7O2S and a molecular weight of 480.32 g/mol. Its IUPAC name is 5-[5-[(7-bromopyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-3-amine.

Molecular Properties

Compound Name5-[5-[(7-bromopyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-3-amine
PubChem CID145126548
Molecular FormulaC17H15BrFN7O2S
Molecular Weight480.32 g/mol
Exact Mass479.02
IUPAC Name5-[5-[(7-bromopyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=NC(c2cc(Nc3ncnc4cc(Br)cnc34)ccc2F)CS1(=O)=O
InChIInChI=1S/C17H15BrFN7O2S/c1-26-17(20)25-14(7-29(26,27)28)11-5-10(2-3-12(11)19)24-16-15-13(22-8-23-16)4-9(18)6-21-15/h2-6,8,14H,7H2,1H3,(H2,20,25)(H,22,23,24)
InChIKeyWCHLZKHZQSSEQS-UHFFFAOYSA-N
XLogP2.30
TPSA126.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.32
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[5-[(7-bromopyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(7-bromopyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-3-amine?
The IUPAC name of 5-[5-[(7-bromopyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-3-amine (CID 145126548) is 5-[5-[(7-bromopyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-3-amine.
What is the SMILES notation for 5-[5-[(7-bromopyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-3-amine?
The canonical SMILES for 5-[5-[(7-bromopyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-3-amine is CN1C(N)=NC(c2cc(Nc3ncnc4cc(Br)cnc34)ccc2F)CS1(=O)=O.
What is the InChIKey of 5-[5-[(7-bromopyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-3-amine?
The InChIKey is WCHLZKHZQSSEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFN7O2S/c1-26-17(20)25-14(7-29(26,27)28)11-5-10(2-3-12(11)19)24-16-15-13(22-8-23-16)4-9(18)6-21-15/h2-6,8,14H,7H2,1H3,(H2,20,25)(H,22,23,24).
What are the key properties of 5-[5-[(7-bromopyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-3-amine?
5-[5-[(7-bromopyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-3-amine has a molecular weight of 480.32 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(7-bromopyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 145126548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).