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

C23H27FN8O2S — CID 139381262

IUPAC6-[6-(4-ethylsulfonylpiperazin-1-yl)-4-fluoro-2-pyridinyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCCS(=O)(=O)N1CCN(c2cc(F)cc(N3CCc4nc(-c5ncccn5)ncc4C3C)n2)CC1
InChIInChI=1S/C23H27FN8O2S/c1-3-35(33,34)31-11-9-30(10-12-31)20-13-17(24)14-21(29-20)32-8-5-19-18(16(32)2)15-27-23(28-19)22-25-6-4-7-26-22/h4,6-7,13-16H,3,5,8-12H2,1-2H3
InChIKeyVJIUYHRGPYBONR-UHFFFAOYSA-N
MW498.59 g/mol
LogP2.06
Rot. Bonds5

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

6-[6-(4-ethylsulfonylpiperazin-1-yl)-4-fluoro-2-pyridinyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 139381262) has the molecular formula C23H27FN8O2S and a molecular weight of 498.59 g/mol. Its IUPAC name is 6-[6-(4-ethylsulfonylpiperazin-1-yl)-4-fluoro-2-pyridinyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name6-[6-(4-ethylsulfonylpiperazin-1-yl)-4-fluoro-2-pyridinyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID139381262
Molecular FormulaC23H27FN8O2S
Molecular Weight498.59 g/mol
Exact Mass498.20
IUPAC Name6-[6-(4-ethylsulfonylpiperazin-1-yl)-4-fluoro-2-pyridinyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCCS(=O)(=O)N1CCN(c2cc(F)cc(N3CCc4nc(-c5ncccn5)ncc4C3C)n2)CC1
InChIInChI=1S/C23H27FN8O2S/c1-3-35(33,34)31-11-9-30(10-12-31)20-13-17(24)14-21(29-20)32-8-5-19-18(16(32)2)15-27-23(28-19)22-25-6-4-7-26-22/h4,6-7,13-16H,3,5,8-12H2,1-2H3
InChIKeyVJIUYHRGPYBONR-UHFFFAOYSA-N
XLogP2.06
TPSA108.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 6-[6-(4-ethylsulfonylpiperazin-1-yl)-4-fluoro-2-pyridinyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The IUPAC name of 6-[6-(4-ethylsulfonylpiperazin-1-yl)-4-fluoro-2-pyridinyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 139381262) is 6-[6-(4-ethylsulfonylpiperazin-1-yl)-4-fluoro-2-pyridinyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 6-[6-(4-ethylsulfonylpiperazin-1-yl)-4-fluoro-2-pyridinyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The canonical SMILES for 6-[6-(4-ethylsulfonylpiperazin-1-yl)-4-fluoro-2-pyridinyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is CCS(=O)(=O)N1CCN(c2cc(F)cc(N3CCc4nc(-c5ncccn5)ncc4C3C)n2)CC1.
What is the InChIKey of 6-[6-(4-ethylsulfonylpiperazin-1-yl)-4-fluoro-2-pyridinyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is VJIUYHRGPYBONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN8O2S/c1-3-35(33,34)31-11-9-30(10-12-31)20-13-17(24)14-21(29-20)32-8-5-19-18(16(32)2)15-27-23(28-19)22-25-6-4-7-26-22/h4,6-7,13-16H,3,5,8-12H2,1-2H3.
What are the key properties of 6-[6-(4-ethylsulfonylpiperazin-1-yl)-4-fluoro-2-pyridinyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
6-[6-(4-ethylsulfonylpiperazin-1-yl)-4-fluoro-2-pyridinyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 498.59 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(4-ethylsulfonylpiperazin-1-yl)-4-fluoro-2-pyridinyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 139381262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).