6-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluoro-N-[[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]pyrimidin-4-amine

C20H20F2N6O2S — CID 129033408

IUPAC6-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluoro-N-[[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]pyrimidin-4-amine
SMILESCc1cc(-c2ncc(CNc3ncnc(N4CCS(=O)(=O)CC4)c3F)cc2F)ccn1
InChIInChI=1S/C20H20F2N6O2S/c1-13-8-15(2-3-23-13)18-16(21)9-14(10-24-18)11-25-19-17(22)20(27-12-26-19)28-4-6-31(29,30)7-5-28/h2-3,8-10,12H,4-7,11H2,1H3,(H,25,26,27)
InChIKeySPWVYHARWPWOTP-UHFFFAOYSA-N
MW446.48 g/mol
LogP2.37
Rot. Bonds5

About 6-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluoro-N-[[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]pyrimidin-4-amine

6-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluoro-N-[[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]pyrimidin-4-amine (PubChem CID 129033408) has the molecular formula C20H20F2N6O2S and a molecular weight of 446.48 g/mol. Its IUPAC name is 6-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluoro-N-[[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluoro-N-[[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]pyrimidin-4-amine
PubChem CID129033408
Molecular FormulaC20H20F2N6O2S
Molecular Weight446.48 g/mol
Exact Mass446.13
IUPAC Name6-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluoro-N-[[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]pyrimidin-4-amine
SMILESCc1cc(-c2ncc(CNc3ncnc(N4CCS(=O)(=O)CC4)c3F)cc2F)ccn1
InChIInChI=1S/C20H20F2N6O2S/c1-13-8-15(2-3-23-13)18-16(21)9-14(10-24-18)11-25-19-17(22)20(27-12-26-19)28-4-6-31(29,30)7-5-28/h2-3,8-10,12H,4-7,11H2,1H3,(H,25,26,27)
InChIKeySPWVYHARWPWOTP-UHFFFAOYSA-N
XLogP2.37
TPSA100.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluoro-N-[[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]pyrimidin-4-amine?
The IUPAC name of 6-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluoro-N-[[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]pyrimidin-4-amine (CID 129033408) is 6-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluoro-N-[[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]pyrimidin-4-amine.
What is the SMILES notation for 6-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluoro-N-[[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]pyrimidin-4-amine?
The canonical SMILES for 6-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluoro-N-[[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]pyrimidin-4-amine is Cc1cc(-c2ncc(CNc3ncnc(N4CCS(=O)(=O)CC4)c3F)cc2F)ccn1.
What is the InChIKey of 6-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluoro-N-[[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]pyrimidin-4-amine?
The InChIKey is SPWVYHARWPWOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N6O2S/c1-13-8-15(2-3-23-13)18-16(21)9-14(10-24-18)11-25-19-17(22)20(27-12-26-19)28-4-6-31(29,30)7-5-28/h2-3,8-10,12H,4-7,11H2,1H3,(H,25,26,27).
What are the key properties of 6-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluoro-N-[[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]pyrimidin-4-amine?
6-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluoro-N-[[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]pyrimidin-4-amine has a molecular weight of 446.48 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluoro-N-[[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]pyrimidin-4-amine is sourced from PubChem (CID 129033408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).