4-[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 139367460

IUPAC4-[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(N2CCS(=O)(=O)CC2)cc(F)n1
InChIInChI=1S/C21H22FN7O2S/c1-14-16-13-25-21(20-23-4-2-5-24-20)26-17(16)3-6-29(14)19-12-15(11-18(22)27-19)28-7-9-32(30,31)10-8-28/h2,4-5,11-14H,3,6-10H2,1H3
InChIKeyNWWCEXRIBARDFI-UHFFFAOYSA-N
MW455.52 g/mol
LogP1.83
Rot. Bonds3

About 4-[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

4-[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 139367460) has the molecular formula C21H22FN7O2S and a molecular weight of 455.52 g/mol. Its IUPAC name is 4-[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 Name4-[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 CID139367460
Molecular FormulaC21H22FN7O2S
Molecular Weight455.52 g/mol
Exact Mass455.15
IUPAC Name4-[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(N2CCS(=O)(=O)CC2)cc(F)n1
InChIInChI=1S/C21H22FN7O2S/c1-14-16-13-25-21(20-23-4-2-5-24-20)26-17(16)3-6-29(14)19-12-15(11-18(22)27-19)28-7-9-32(30,31)10-8-28/h2,4-5,11-14H,3,6-10H2,1H3
InChIKeyNWWCEXRIBARDFI-UHFFFAOYSA-N
XLogP1.83
TPSA105.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[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 4-[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 4-[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 139367460) is 4-[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 4-[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 4-[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(N2CCS(=O)(=O)CC2)cc(F)n1.
What is the InChIKey of 4-[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 NWWCEXRIBARDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7O2S/c1-14-16-13-25-21(20-23-4-2-5-24-20)26-17(16)3-6-29(14)19-12-15(11-18(22)27-19)28-7-9-32(30,31)10-8-28/h2,4-5,11-14H,3,6-10H2,1H3.
What are the key properties of 4-[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?
4-[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 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[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 139367460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).