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

C18H17BrFN7O2S — CID 122435137

IUPAC(5R)-5-[5-[(7-bromopyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2cc(Nc3ncnc4cc(Br)cnc34)ccc2F)CS1(=O)=O
InChIInChI=1S/C18H17BrFN7O2S/c1-18(8-30(28,29)27(2)17(21)26-18)12-6-11(3-4-13(12)20)25-16-15-14(23-9-24-16)5-10(19)7-22-15/h3-7,9H,8H2,1-2H3,(H2,21,26)(H,23,24,25)/t18-/m0/s1
InChIKeyOQRKAIXNIOZZEN-SFHVURJKSA-N
MW494.35 g/mol
LogP2.48
Rot. Bonds3

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

(5R)-5-[5-[(7-bromopyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 122435137) has the molecular formula C18H17BrFN7O2S and a molecular weight of 494.35 g/mol. Its IUPAC name is (5R)-5-[5-[(7-bromopyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.

Molecular Properties

Compound Name(5R)-5-[5-[(7-bromopyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
PubChem CID122435137
Molecular FormulaC18H17BrFN7O2S
Molecular Weight494.35 g/mol
Exact Mass493.03
IUPAC Name(5R)-5-[5-[(7-bromopyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2cc(Nc3ncnc4cc(Br)cnc34)ccc2F)CS1(=O)=O
InChIInChI=1S/C18H17BrFN7O2S/c1-18(8-30(28,29)27(2)17(21)26-18)12-6-11(3-4-13(12)20)25-16-15-14(23-9-24-16)5-10(19)7-22-15/h3-7,9H,8H2,1-2H3,(H2,21,26)(H,23,24,25)/t18-/m0/s1
InChIKeyOQRKAIXNIOZZEN-SFHVURJKSA-N
XLogP2.48
TPSA126.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.35
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[5-[(7-bromopyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The IUPAC name of (5R)-5-[5-[(7-bromopyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (CID 122435137) is (5R)-5-[5-[(7-bromopyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.
What is the SMILES notation for (5R)-5-[5-[(7-bromopyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The canonical SMILES for (5R)-5-[5-[(7-bromopyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is CN1C(N)=N[C@](C)(c2cc(Nc3ncnc4cc(Br)cnc34)ccc2F)CS1(=O)=O.
What is the InChIKey of (5R)-5-[5-[(7-bromopyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The InChIKey is OQRKAIXNIOZZEN-SFHVURJKSA-N. The full InChI is InChI=1S/C18H17BrFN7O2S/c1-18(8-30(28,29)27(2)17(21)26-18)12-6-11(3-4-13(12)20)25-16-15-14(23-9-24-16)5-10(19)7-22-15/h3-7,9H,8H2,1-2H3,(H2,21,26)(H,23,24,25)/t18-/m0/s1.
What are the key properties of (5R)-5-[5-[(7-bromopyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
(5R)-5-[5-[(7-bromopyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 494.35 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[5-[(7-bromopyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 122435137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).