tert-butyl 4-(6-chloro-5-methylpyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;6-cyclopropylsulfonylpyridin-3-ol

C46H61ClN8O12S2 — CID 157221942

IUPACtert-butyl 4-(6-chloro-5-methylpyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;6-cyclopropylsulfonylpyridin-3-ol
SMILESCc1c(Cl)ncnc1OC1CCN(C(=O)OC(C)(C)C)CC1.Cc1c(Oc2ccc(S(=O)(=O)C3CC3)nc2)ncnc1OC1CCN(C(=O)OC(C)(C)C)CC1.O=S(=O)(c1ccc(O)cn1)C1CC1
InChIInChI=1S/C23H30N4O6S.C15H22ClN3O3.C8H9NO3S/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;1-10-12(16)17-9-18-13(10)21-11-5-7-19(8-6-11)14(20)22-15(2,3)4;10-6-1-4-8(9-5-6)13(11,12)7-2-3-7/h5,8,13-14,16,18H,6-7,9-12H2,1-4H3;9,11H,5-8H2,1-4H3;1,4-5,7,10H,2-3H2
InChIKeyATCDQSXSEIBGRL-UHFFFAOYSA-N
MW1017.62 g/mol
LogP7.63
Rot. Bonds10

About tert-butyl 4-(6-chloro-5-methylpyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;6-cyclopropylsulfonylpyridin-3-ol

tert-butyl 4-(6-chloro-5-methylpyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;6-cyclopropylsulfonylpyridin-3-ol (PubChem CID 157221942) has the molecular formula C46H61ClN8O12S2 and a molecular weight of 1017.62 g/mol. Its IUPAC name is tert-butyl 4-(6-chloro-5-methylpyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;6-cyclopropylsulfonylpyridin-3-ol.

Molecular Properties

Compound Nametert-butyl 4-(6-chloro-5-methylpyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;6-cyclopropylsulfonylpyridin-3-ol
PubChem CID157221942
Molecular FormulaC46H61ClN8O12S2
Molecular Weight1017.62 g/mol
Exact Mass1016.35
IUPAC Nametert-butyl 4-(6-chloro-5-methylpyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;6-cyclopropylsulfonylpyridin-3-ol
SMILESCc1c(Cl)ncnc1OC1CCN(C(=O)OC(C)(C)C)CC1.Cc1c(Oc2ccc(S(=O)(=O)C3CC3)nc2)ncnc1OC1CCN(C(=O)OC(C)(C)C)CC1.O=S(=O)(c1ccc(O)cn1)C1CC1
InChIInChI=1S/C23H30N4O6S.C15H22ClN3O3.C8H9NO3S/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;1-10-12(16)17-9-18-13(10)21-11-5-7-19(8-6-11)14(20)22-15(2,3)4;10-6-1-4-8(9-5-6)13(11,12)7-2-3-7/h5,8,13-14,16,18H,6-7,9-12H2,1-4H3;9,11H,5-8H2,1-4H3;1,4-5,7,10H,2-3H2
InChIKeyATCDQSXSEIBGRL-UHFFFAOYSA-N
XLogP7.63
TPSA252.62 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001017.62
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Analyze tert-butyl 4-(6-chloro-5-methylpyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;6-cyclopropylsulfonylpyridin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-chloro-5-methylpyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;6-cyclopropylsulfonylpyridin-3-ol?
The IUPAC name of tert-butyl 4-(6-chloro-5-methylpyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;6-cyclopropylsulfonylpyridin-3-ol (CID 157221942) is tert-butyl 4-(6-chloro-5-methylpyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;6-cyclopropylsulfonylpyridin-3-ol.
What is the SMILES notation for tert-butyl 4-(6-chloro-5-methylpyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;6-cyclopropylsulfonylpyridin-3-ol?
The canonical SMILES for tert-butyl 4-(6-chloro-5-methylpyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;6-cyclopropylsulfonylpyridin-3-ol is Cc1c(Cl)ncnc1OC1CCN(C(=O)OC(C)(C)C)CC1.Cc1c(Oc2ccc(S(=O)(=O)C3CC3)nc2)ncnc1OC1CCN(C(=O)OC(C)(C)C)CC1.O=S(=O)(c1ccc(O)cn1)C1CC1.
What is the InChIKey of tert-butyl 4-(6-chloro-5-methylpyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;6-cyclopropylsulfonylpyridin-3-ol?
The InChIKey is ATCDQSXSEIBGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O6S.C15H22ClN3O3.C8H9NO3S/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;1-10-12(16)17-9-18-13(10)21-11-5-7-19(8-6-11)14(20)22-15(2,3)4;10-6-1-4-8(9-5-6)13(11,12)7-2-3-7/h5,8,13-14,16,18H,6-7,9-12H2,1-4H3;9,11H,5-8H2,1-4H3;1,4-5,7,10H,2-3H2.
What are the key properties of tert-butyl 4-(6-chloro-5-methylpyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;6-cyclopropylsulfonylpyridin-3-ol?
tert-butyl 4-(6-chloro-5-methylpyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;6-cyclopropylsulfonylpyridin-3-ol has a molecular weight of 1017.62 g/mol, XLogP of 7.63, 10 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-chloro-5-methylpyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;6-cyclopropylsulfonylpyridin-3-ol is sourced from PubChem (CID 157221942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).