2-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]-1,4-thiazinane 1,1-dioxide

C21H22FN7O2S — CID 139367514

IUPAC2-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]-1,4-thiazinane 1,1-dioxide
SMILESCC1c2cnc(-c3ncccn3)nc2CCN1c1cc(C2CNCCS2(=O)=O)cc(F)n1
InChIInChI=1S/C21H22FN7O2S/c1-13-15-11-26-21(20-24-4-2-5-25-20)27-16(15)3-7-29(13)19-10-14(9-18(22)28-19)17-12-23-6-8-32(17,30)31/h2,4-5,9-11,13,17,23H,3,6-8,12H2,1H3
InChIKeyXQCLWSCOJNEPCG-UHFFFAOYSA-N
MW455.52 g/mol
LogP1.65
Rot. Bonds3

About 2-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]-1,4-thiazinane 1,1-dioxide

2-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]-1,4-thiazinane 1,1-dioxide (PubChem CID 139367514) has the molecular formula C21H22FN7O2S and a molecular weight of 455.52 g/mol. Its IUPAC name is 2-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name2-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]-1,4-thiazinane 1,1-dioxide
PubChem CID139367514
Molecular FormulaC21H22FN7O2S
Molecular Weight455.52 g/mol
Exact Mass455.15
IUPAC Name2-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]-1,4-thiazinane 1,1-dioxide
SMILESCC1c2cnc(-c3ncccn3)nc2CCN1c1cc(C2CNCCS2(=O)=O)cc(F)n1
InChIInChI=1S/C21H22FN7O2S/c1-13-15-11-26-21(20-24-4-2-5-25-20)27-16(15)3-7-29(13)19-10-14(9-18(22)28-19)17-12-23-6-8-32(17,30)31/h2,4-5,9-11,13,17,23H,3,6-8,12H2,1H3
InChIKeyXQCLWSCOJNEPCG-UHFFFAOYSA-N
XLogP1.65
TPSA113.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]-1,4-thiazinane 1,1-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 2-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]-1,4-thiazinane 1,1-dioxide (CID 139367514) is 2-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 2-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 2-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]-1,4-thiazinane 1,1-dioxide is CC1c2cnc(-c3ncccn3)nc2CCN1c1cc(C2CNCCS2(=O)=O)cc(F)n1.
What is the InChIKey of 2-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is XQCLWSCOJNEPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7O2S/c1-13-15-11-26-21(20-24-4-2-5-25-20)27-16(15)3-7-29(13)19-10-14(9-18(22)28-19)17-12-23-6-8-32(17,30)31/h2,4-5,9-11,13,17,23H,3,6-8,12H2,1H3.
What are the key properties of 2-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]-1,4-thiazinane 1,1-dioxide?
2-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 455.52 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 139367514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).