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

C23H30N4O6S — CID 46700962

IUPACpropan-2-yl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1nc(S(=O)(=O)C2CC2)ccc1Oc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1C
InChIInChI=1S/C23H30N4O6S/c1-14(2)31-23(28)27-11-9-17(10-12-27)32-21-15(3)22(25-13-24-21)33-19-7-8-20(26-16(19)4)34(29,30)18-5-6-18/h7-8,13-14,17-18H,5-6,9-12H2,1-4H3
InChIKeyJEITYBNCBHWOAI-UHFFFAOYSA-N
MW490.58 g/mol
LogP3.61
Rot. Bonds7

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

propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 46700962) has the molecular formula C23H30N4O6S and a molecular weight of 490.58 g/mol. Its IUPAC name is propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID46700962
Molecular FormulaC23H30N4O6S
Molecular Weight490.58 g/mol
Exact Mass490.19
IUPAC Namepropan-2-yl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1nc(S(=O)(=O)C2CC2)ccc1Oc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1C
InChIInChI=1S/C23H30N4O6S/c1-14(2)31-23(28)27-11-9-17(10-12-27)32-21-15(3)22(25-13-24-21)33-19-7-8-20(26-16(19)4)34(29,30)18-5-6-18/h7-8,13-14,17-18H,5-6,9-12H2,1-4H3
InChIKeyJEITYBNCBHWOAI-UHFFFAOYSA-N
XLogP3.61
TPSA120.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 46700962) is propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate is Cc1nc(S(=O)(=O)C2CC2)ccc1Oc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1C.
What is the InChIKey of propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is JEITYBNCBHWOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O6S/c1-14(2)31-23(28)27-11-9-17(10-12-27)32-21-15(3)22(25-13-24-21)33-19-7-8-20(26-16(19)4)34(29,30)18-5-6-18/h7-8,13-14,17-18H,5-6,9-12H2,1-4H3.
What are the key properties of propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 490.58 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 46700962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).