propan-2-yl 4-[6-[[6-(2-methoxyethylsulfonyl)-2-methyl-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate

C23H32N4O7S — CID 59856748

IUPACpropan-2-yl 4-[6-[[6-(2-methoxyethylsulfonyl)-2-methyl-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCOCCS(=O)(=O)c1ccc(Oc2ncnc(OC3CCN(C(=O)OC(C)C)CC3)c2C)c(C)n1
InChIInChI=1S/C23H32N4O7S/c1-15(2)32-23(28)27-10-8-18(9-11-27)33-21-16(3)22(25-14-24-21)34-19-6-7-20(26-17(19)4)35(29,30)13-12-31-5/h6-7,14-15,18H,8-13H2,1-5H3
InChIKeyQDXHFGRNGGKXSM-UHFFFAOYSA-N
MW508.60 g/mol
LogP3.09
Rot. Bonds9

About propan-2-yl 4-[6-[[6-(2-methoxyethylsulfonyl)-2-methyl-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate

propan-2-yl 4-[6-[[6-(2-methoxyethylsulfonyl)-2-methyl-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 59856748) has the molecular formula C23H32N4O7S and a molecular weight of 508.60 g/mol. Its IUPAC name is propan-2-yl 4-[6-[[6-(2-methoxyethylsulfonyl)-2-methyl-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[6-[[6-(2-methoxyethylsulfonyl)-2-methyl-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID59856748
Molecular FormulaC23H32N4O7S
Molecular Weight508.60 g/mol
Exact Mass508.20
IUPAC Namepropan-2-yl 4-[6-[[6-(2-methoxyethylsulfonyl)-2-methyl-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCOCCS(=O)(=O)c1ccc(Oc2ncnc(OC3CCN(C(=O)OC(C)C)CC3)c2C)c(C)n1
InChIInChI=1S/C23H32N4O7S/c1-15(2)32-23(28)27-10-8-18(9-11-27)33-21-16(3)22(25-14-24-21)34-19-6-7-20(26-17(19)4)35(29,30)13-12-31-5/h6-7,14-15,18H,8-13H2,1-5H3
InChIKeyQDXHFGRNGGKXSM-UHFFFAOYSA-N
XLogP3.09
TPSA130.04 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.60
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[6-[[6-(2-methoxyethylsulfonyl)-2-methyl-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[6-[[6-(2-methoxyethylsulfonyl)-2-methyl-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 59856748) is propan-2-yl 4-[6-[[6-(2-methoxyethylsulfonyl)-2-methyl-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[6-[[6-(2-methoxyethylsulfonyl)-2-methyl-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[6-[[6-(2-methoxyethylsulfonyl)-2-methyl-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate is COCCS(=O)(=O)c1ccc(Oc2ncnc(OC3CCN(C(=O)OC(C)C)CC3)c2C)c(C)n1.
What is the InChIKey of propan-2-yl 4-[6-[[6-(2-methoxyethylsulfonyl)-2-methyl-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is QDXHFGRNGGKXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O7S/c1-15(2)32-23(28)27-10-8-18(9-11-27)33-21-16(3)22(25-14-24-21)34-19-6-7-20(26-17(19)4)35(29,30)13-12-31-5/h6-7,14-15,18H,8-13H2,1-5H3.
What are the key properties of propan-2-yl 4-[6-[[6-(2-methoxyethylsulfonyl)-2-methyl-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
propan-2-yl 4-[6-[[6-(2-methoxyethylsulfonyl)-2-methyl-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 508.60 g/mol, XLogP of 3.09, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[6-[[6-(2-methoxyethylsulfonyl)-2-methyl-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 59856748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).