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

C25H36N4O7S — CID 59856637

IUPACpropan-2-yl 4-[5-methyl-6-[[2-methyl-6-(2-propan-2-yloxyethylsulfonyl)-3-pyridinyl]oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1nc(S(=O)(=O)CCOC(C)C)ccc1Oc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1C
InChIInChI=1S/C25H36N4O7S/c1-16(2)33-13-14-37(31,32)22-8-7-21(19(6)28-22)36-24-18(5)23(26-15-27-24)35-20-9-11-29(12-10-20)25(30)34-17(3)4/h7-8,15-17,20H,9-14H2,1-6H3
InChIKeyWSSOKQLEYYKNIE-UHFFFAOYSA-N
MW536.65 g/mol
LogP3.87
Rot. Bonds10

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

propan-2-yl 4-[5-methyl-6-[[2-methyl-6-(2-propan-2-yloxyethylsulfonyl)-3-pyridinyl]oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 59856637) has the molecular formula C25H36N4O7S and a molecular weight of 536.65 g/mol. Its IUPAC name is propan-2-yl 4-[5-methyl-6-[[2-methyl-6-(2-propan-2-yloxyethylsulfonyl)-3-pyridinyl]oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[5-methyl-6-[[2-methyl-6-(2-propan-2-yloxyethylsulfonyl)-3-pyridinyl]oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID59856637
Molecular FormulaC25H36N4O7S
Molecular Weight536.65 g/mol
Exact Mass536.23
IUPAC Namepropan-2-yl 4-[5-methyl-6-[[2-methyl-6-(2-propan-2-yloxyethylsulfonyl)-3-pyridinyl]oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1nc(S(=O)(=O)CCOC(C)C)ccc1Oc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1C
InChIInChI=1S/C25H36N4O7S/c1-16(2)33-13-14-37(31,32)22-8-7-21(19(6)28-22)36-24-18(5)23(26-15-27-24)35-20-9-11-29(12-10-20)25(30)34-17(3)4/h7-8,15-17,20H,9-14H2,1-6H3
InChIKeyWSSOKQLEYYKNIE-UHFFFAOYSA-N
XLogP3.87
TPSA130.04 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.65
LogP ≤ 53.87
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-[5-methyl-6-[[2-methyl-6-(2-propan-2-yloxyethylsulfonyl)-3-pyridinyl]oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[5-methyl-6-[[2-methyl-6-(2-propan-2-yloxyethylsulfonyl)-3-pyridinyl]oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 59856637) is propan-2-yl 4-[5-methyl-6-[[2-methyl-6-(2-propan-2-yloxyethylsulfonyl)-3-pyridinyl]oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[5-methyl-6-[[2-methyl-6-(2-propan-2-yloxyethylsulfonyl)-3-pyridinyl]oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[5-methyl-6-[[2-methyl-6-(2-propan-2-yloxyethylsulfonyl)-3-pyridinyl]oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate is Cc1nc(S(=O)(=O)CCOC(C)C)ccc1Oc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1C.
What is the InChIKey of propan-2-yl 4-[5-methyl-6-[[2-methyl-6-(2-propan-2-yloxyethylsulfonyl)-3-pyridinyl]oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is WSSOKQLEYYKNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O7S/c1-16(2)33-13-14-37(31,32)22-8-7-21(19(6)28-22)36-24-18(5)23(26-15-27-24)35-20-9-11-29(12-10-20)25(30)34-17(3)4/h7-8,15-17,20H,9-14H2,1-6H3.
What are the key properties of propan-2-yl 4-[5-methyl-6-[[2-methyl-6-(2-propan-2-yloxyethylsulfonyl)-3-pyridinyl]oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
propan-2-yl 4-[5-methyl-6-[[2-methyl-6-(2-propan-2-yloxyethylsulfonyl)-3-pyridinyl]oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 536.65 g/mol, XLogP of 3.87, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[5-methyl-6-[[2-methyl-6-(2-propan-2-yloxyethylsulfonyl)-3-pyridinyl]oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 59856637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).