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

C51H69ClN8O14S2 — CID 157217984

IUPACtert-butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCC(C)OC(=O)Cl.Cc1nc(S(=O)(=O)C2CC2)ccc1Oc1ncnc(OC2CCN(C(=O)OC(C)(C)C)CC2)c1C.Cc1nc(S(=O)(=O)C2CC2)ccc1Oc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1C
InChIInChI=1S/C24H32N4O6S.C23H30N4O6S.C4H7ClO2/c1-15-21(32-17-10-12-28(13-11-17)23(29)34-24(3,4)5)25-14-26-22(15)33-19-8-9-20(27-16(19)2)35(30,31)18-6-7-18;1-14(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;1-3(2)7-4(5)6/h8-9,14,17-18H,6-7,10-13H2,1-5H3;7-8,13-14,17-18H,5-6,9-12H2,1-4H3;3H,1-2H3
InChIKeyASQJLEGVBGKVLI-UHFFFAOYSA-N
MW1117.74 g/mol
LogP9.37
Rot. Bonds14

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

tert-butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 157217984) has the molecular formula C51H69ClN8O14S2 and a molecular weight of 1117.74 g/mol. Its IUPAC name is tert-butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID157217984
Molecular FormulaC51H69ClN8O14S2
Molecular Weight1117.74 g/mol
Exact Mass1116.41
IUPAC Nametert-butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCC(C)OC(=O)Cl.Cc1nc(S(=O)(=O)C2CC2)ccc1Oc1ncnc(OC2CCN(C(=O)OC(C)(C)C)CC2)c1C.Cc1nc(S(=O)(=O)C2CC2)ccc1Oc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1C
InChIInChI=1S/C24H32N4O6S.C23H30N4O6S.C4H7ClO2/c1-15-21(32-17-10-12-28(13-11-17)23(29)34-24(3,4)5)25-14-26-22(15)33-19-8-9-20(27-16(19)2)35(30,31)18-6-7-18;1-14(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;1-3(2)7-4(5)6/h8-9,14,17-18H,6-7,10-13H2,1-5H3;7-8,13-14,17-18H,5-6,9-12H2,1-4H3;3H,1-2H3
InChIKeyASQJLEGVBGKVLI-UHFFFAOYSA-N
XLogP9.37
TPSA267.92 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001117.74
LogP ≤ 59.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 157217984) is tert-butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;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 tert-butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate is CC(C)OC(=O)Cl.Cc1nc(S(=O)(=O)C2CC2)ccc1Oc1ncnc(OC2CCN(C(=O)OC(C)(C)C)CC2)c1C.Cc1nc(S(=O)(=O)C2CC2)ccc1Oc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1C.
What is the InChIKey of tert-butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is ASQJLEGVBGKVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O6S.C23H30N4O6S.C4H7ClO2/c1-15-21(32-17-10-12-28(13-11-17)23(29)34-24(3,4)5)25-14-26-22(15)33-19-8-9-20(27-16(19)2)35(30,31)18-6-7-18;1-14(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;1-3(2)7-4(5)6/h8-9,14,17-18H,6-7,10-13H2,1-5H3;7-8,13-14,17-18H,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-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
tert-butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 1117.74 g/mol, XLogP of 9.37, 14 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 157217984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).