tert-butyl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;cyclopropanesulfonyl chloride;4-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-methylpyrimidine

C47H61ClN8O14S4 — CID 159683794

IUPACtert-butyl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;cyclopropanesulfonyl chloride;4-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-methylpyrimidine
SMILESCc1c(Oc2ccc(S(=O)(=O)C3CC3)nc2)ncnc1OC1CCN(C(=O)OC(C)(C)C)CC1.Cc1c(Oc2ccc(S(=O)(=O)C3CC3)nc2)ncnc1OC1CCN(S(=O)(=O)C2CC2)CC1.O=S(=O)(Cl)C1CC1
InChIInChI=1S/C23H30N4O6S.C21H26N4O6S2.C3H5ClO2S/c1-15-20(31-16-9-11-27(12-10-16)22(28)33-23(2,3)4)25-14-26-21(15)32-17-5-8-19(24-13-17)34(29,30)18-6-7-18;1-14-20(30-15-8-10-25(11-9-15)33(28,29)18-5-6-18)23-13-24-21(14)31-16-2-7-19(22-12-16)32(26,27)17-3-4-17;4-7(5,6)3-1-2-3/h5,8,13-14,16,18H,6-7,9-12H2,1-4H3;2,7,12-13,15,17-18H,3-6,8-11H2,1H3;3H,1-2H2
InChIKeyMVNNPHGHFWABJY-UHFFFAOYSA-N
MW1125.77 g/mol
LogP6.65
Rot. Bonds15

About tert-butyl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;cyclopropanesulfonyl chloride;4-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-methylpyrimidine

tert-butyl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;cyclopropanesulfonyl chloride;4-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-methylpyrimidine (PubChem CID 159683794) has the molecular formula C47H61ClN8O14S4 and a molecular weight of 1125.77 g/mol. Its IUPAC name is tert-butyl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;cyclopropanesulfonyl chloride;4-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-methylpyrimidine.

Molecular Properties

Compound Nametert-butyl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;cyclopropanesulfonyl chloride;4-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-methylpyrimidine
PubChem CID159683794
Molecular FormulaC47H61ClN8O14S4
Molecular Weight1125.77 g/mol
Exact Mass1124.29
IUPAC Nametert-butyl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;cyclopropanesulfonyl chloride;4-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-methylpyrimidine
SMILESCc1c(Oc2ccc(S(=O)(=O)C3CC3)nc2)ncnc1OC1CCN(C(=O)OC(C)(C)C)CC1.Cc1c(Oc2ccc(S(=O)(=O)C3CC3)nc2)ncnc1OC1CCN(S(=O)(=O)C2CC2)CC1.O=S(=O)(Cl)C1CC1
InChIInChI=1S/C23H30N4O6S.C21H26N4O6S2.C3H5ClO2S/c1-15-20(31-16-9-11-27(12-10-16)22(28)33-23(2,3)4)25-14-26-21(15)32-17-5-8-19(24-13-17)34(29,30)18-6-7-18;1-14-20(30-15-8-10-25(11-9-15)33(28,29)18-5-6-18)23-13-24-21(14)31-16-2-7-19(22-12-16)32(26,27)17-3-4-17;4-7(5,6)3-1-2-3/h5,8,13-14,16,18H,6-7,9-12H2,1-4H3;2,7,12-13,15,17-18H,3-6,8-11H2,1H3;3H,1-2H2
InChIKeyMVNNPHGHFWABJY-UHFFFAOYSA-N
XLogP6.65
TPSA283.60 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds15
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001125.77
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Analyze tert-butyl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;cyclopropanesulfonyl chloride;4-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-methylpyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;cyclopropanesulfonyl chloride;4-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-methylpyrimidine?
The IUPAC name of tert-butyl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;cyclopropanesulfonyl chloride;4-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-methylpyrimidine (CID 159683794) is tert-butyl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;cyclopropanesulfonyl chloride;4-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-methylpyrimidine.
What is the SMILES notation for tert-butyl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;cyclopropanesulfonyl chloride;4-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-methylpyrimidine?
The canonical SMILES for tert-butyl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;cyclopropanesulfonyl chloride;4-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-methylpyrimidine is Cc1c(Oc2ccc(S(=O)(=O)C3CC3)nc2)ncnc1OC1CCN(C(=O)OC(C)(C)C)CC1.Cc1c(Oc2ccc(S(=O)(=O)C3CC3)nc2)ncnc1OC1CCN(S(=O)(=O)C2CC2)CC1.O=S(=O)(Cl)C1CC1.
What is the InChIKey of tert-butyl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;cyclopropanesulfonyl chloride;4-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-methylpyrimidine?
The InChIKey is MVNNPHGHFWABJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O6S.C21H26N4O6S2.C3H5ClO2S/c1-15-20(31-16-9-11-27(12-10-16)22(28)33-23(2,3)4)25-14-26-21(15)32-17-5-8-19(24-13-17)34(29,30)18-6-7-18;1-14-20(30-15-8-10-25(11-9-15)33(28,29)18-5-6-18)23-13-24-21(14)31-16-2-7-19(22-12-16)32(26,27)17-3-4-17;4-7(5,6)3-1-2-3/h5,8,13-14,16,18H,6-7,9-12H2,1-4H3;2,7,12-13,15,17-18H,3-6,8-11H2,1H3;3H,1-2H2.
What are the key properties of tert-butyl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;cyclopropanesulfonyl chloride;4-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-methylpyrimidine?
tert-butyl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;cyclopropanesulfonyl chloride;4-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-methylpyrimidine has a molecular weight of 1125.77 g/mol, XLogP of 6.65, 15 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-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;cyclopropanesulfonyl chloride;4-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-methylpyrimidine is sourced from PubChem (CID 159683794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).