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

C51H69ClN8O16S2 — CID 160735128

IUPACtert-butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCC(C)OC(=O)Cl.COc1c(Oc2ccc(S(=O)(=O)C3CC3)nc2C)ncnc1OC1CCN(C(=O)OC(C)(C)C)CC1.COc1c(Oc2ccc(S(=O)(=O)C3CC3)nc2C)ncnc1OC1CCN(C(=O)OC(C)C)CC1
InChIInChI=1S/C24H32N4O7S.C23H30N4O7S.C4H7ClO2/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;1-14(2)32-23(28)27-11-9-16(10-12-27)33-21-20(31-4)22(25-13-24-21)34-18-7-8-19(26-15(18)3)35(29,30)17-5-6-17;1-3(2)7-4(5)6/h8-9,14,16-17H,6-7,10-13H2,1-5H3;7-8,13-14,16-17H,5-6,9-12H2,1-4H3;3H,1-2H3
InChIKeyRUVRIVYNDMMLPX-UHFFFAOYSA-N
MW1149.74 g/mol
LogP8.77
Rot. Bonds16

About tert-butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 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;propan-2-yl carbonochloridate;propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 160735128) has the molecular formula C51H69ClN8O16S2 and a molecular weight of 1149.74 g/mol. Its IUPAC name is tert-butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 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;propan-2-yl carbonochloridate;propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID160735128
Molecular FormulaC51H69ClN8O16S2
Molecular Weight1149.74 g/mol
Exact Mass1148.40
IUPAC Nametert-butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCC(C)OC(=O)Cl.COc1c(Oc2ccc(S(=O)(=O)C3CC3)nc2C)ncnc1OC1CCN(C(=O)OC(C)(C)C)CC1.COc1c(Oc2ccc(S(=O)(=O)C3CC3)nc2C)ncnc1OC1CCN(C(=O)OC(C)C)CC1
InChIInChI=1S/C24H32N4O7S.C23H30N4O7S.C4H7ClO2/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;1-14(2)32-23(28)27-11-9-16(10-12-27)33-21-20(31-4)22(25-13-24-21)34-18-7-8-19(26-15(18)3)35(29,30)17-5-6-17;1-3(2)7-4(5)6/h8-9,14,16-17H,6-7,10-13H2,1-5H3;7-8,13-14,16-17H,5-6,9-12H2,1-4H3;3H,1-2H3
InChIKeyRUVRIVYNDMMLPX-UHFFFAOYSA-N
XLogP8.77
TPSA286.38 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds16
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001149.74
LogP ≤ 58.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze tert-butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate with MolForge

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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;propan-2-yl carbonochloridate;propan-2-yl 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;propan-2-yl carbonochloridate;propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 160735128) is tert-butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 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;propan-2-yl carbonochloridate;propan-2-yl 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;propan-2-yl carbonochloridate;propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate is CC(C)OC(=O)Cl.COc1c(Oc2ccc(S(=O)(=O)C3CC3)nc2C)ncnc1OC1CCN(C(=O)OC(C)(C)C)CC1.COc1c(Oc2ccc(S(=O)(=O)C3CC3)nc2C)ncnc1OC1CCN(C(=O)OC(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;propan-2-yl carbonochloridate;propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is RUVRIVYNDMMLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O7S.C23H30N4O7S.C4H7ClO2/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;1-14(2)32-23(28)27-11-9-16(10-12-27)33-21-20(31-4)22(25-13-24-21)34-18-7-8-19(26-15(18)3)35(29,30)17-5-6-17;1-3(2)7-4(5)6/h8-9,14,16-17H,6-7,10-13H2,1-5H3;7-8,13-14,16-17H,5-6,9-12H2,1-4H3;3H,1-2H3.
What are the key properties of tert-butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 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;propan-2-yl carbonochloridate;propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 1149.74 g/mol, XLogP of 8.77, 16 rotatable bonds, 0 hydrogen bond donors, and 22 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;propan-2-yl carbonochloridate;propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 160735128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).