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

C22H28N4O6S — CID 46701962

IUPACpropan-2-yl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1c(Oc2ccc(S(=O)(=O)C3CC3)nc2)ncnc1OC1CCN(C(=O)OC(C)C)CC1
InChIInChI=1S/C22H28N4O6S/c1-14(2)30-22(27)26-10-8-16(9-11-26)31-20-15(3)21(25-13-24-20)32-17-4-7-19(23-12-17)33(28,29)18-5-6-18/h4,7,12-14,16,18H,5-6,8-11H2,1-3H3
InChIKeyPLTAMGDPWVNRBK-UHFFFAOYSA-N
MW476.56 g/mol
LogP3.30
Rot. Bonds7

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

propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 46701962) has the molecular formula C22H28N4O6S and a molecular weight of 476.56 g/mol. Its IUPAC name is propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID46701962
Molecular FormulaC22H28N4O6S
Molecular Weight476.56 g/mol
Exact Mass476.17
IUPAC Namepropan-2-yl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1c(Oc2ccc(S(=O)(=O)C3CC3)nc2)ncnc1OC1CCN(C(=O)OC(C)C)CC1
InChIInChI=1S/C22H28N4O6S/c1-14(2)30-22(27)26-10-8-16(9-11-26)31-20-15(3)21(25-13-24-20)32-17-4-7-19(23-12-17)33(28,29)18-5-6-18/h4,7,12-14,16,18H,5-6,8-11H2,1-3H3
InChIKeyPLTAMGDPWVNRBK-UHFFFAOYSA-N
XLogP3.30
TPSA120.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 53.30
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-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 46701962) is propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate is Cc1c(Oc2ccc(S(=O)(=O)C3CC3)nc2)ncnc1OC1CCN(C(=O)OC(C)C)CC1.
What is the InChIKey of propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is PLTAMGDPWVNRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O6S/c1-14(2)30-22(27)26-10-8-16(9-11-26)31-20-15(3)21(25-13-24-20)32-17-4-7-19(23-12-17)33(28,29)18-5-6-18/h4,7,12-14,16,18H,5-6,8-11H2,1-3H3.
What are the key properties of propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 476.56 g/mol, XLogP of 3.30, 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-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 46701962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).