tert-butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate

C24H32N4O7S — CID 58487740

IUPACtert-butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCOc1c(Oc2ccc(S(=O)(=O)C3CC3)nc2C)ncnc1OC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C24H32N4O7S/c1-15-18(8-9-19(27-15)36(30,31)17-6-7-17)34-22-20(32-5)21(25-14-26-22)33-16-10-12-28(13-11-16)23(29)35-24(2,3)4/h8-9,14,16-17H,6-7,10-13H2,1-5H3
InChIKeyFWRUHWPDLVOATN-UHFFFAOYSA-N
MW520.61 g/mol
LogP3.70
Rot. Bonds7

About tert-butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate

tert-butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 58487740) has the molecular formula C24H32N4O7S and a molecular weight of 520.61 g/mol. Its IUPAC name is tert-butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID58487740
Molecular FormulaC24H32N4O7S
Molecular Weight520.61 g/mol
Exact Mass520.20
IUPAC Nametert-butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCOc1c(Oc2ccc(S(=O)(=O)C3CC3)nc2C)ncnc1OC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C24H32N4O7S/c1-15-18(8-9-19(27-15)36(30,31)17-6-7-17)34-22-20(32-5)21(25-14-26-22)33-16-10-12-28(13-11-16)23(29)35-24(2,3)4/h8-9,14,16-17H,6-7,10-13H2,1-5H3
InChIKeyFWRUHWPDLVOATN-UHFFFAOYSA-N
XLogP3.70
TPSA130.04 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.61
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 58487740) is tert-butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate is COc1c(Oc2ccc(S(=O)(=O)C3CC3)nc2C)ncnc1OC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is FWRUHWPDLVOATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O7S/c1-15-18(8-9-19(27-15)36(30,31)17-6-7-17)34-22-20(32-5)21(25-14-26-22)33-16-10-12-28(13-11-16)23(29)35-24(2,3)4/h8-9,14,16-17H,6-7,10-13H2,1-5H3.
What are the key properties of tert-butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate?
tert-butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 520.61 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 58487740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).