tert-butyl 4-(6-chloropyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate;6-cyclopropylsulfonylpyridin-3-ol;propan-2-yl carbonochloridate;propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate

C69H90Cl2N12O20S3 — CID 158967026

IUPACtert-butyl 4-(6-chloropyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate;6-cyclopropylsulfonylpyridin-3-ol;propan-2-yl carbonochloridate;propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cc(Cl)ncn2)CC1.CC(C)(C)OC(=O)N1CCC(Oc2cc(Oc3ccc(S(=O)(=O)C4CC4)nc3)ncn2)CC1.CC(C)OC(=O)Cl.CC(C)OC(=O)N1CCC(Oc2cc(Oc3ccc(S(=O)(=O)C4CC4)nc3)ncn2)CC1.O=S(=O)(c1ccc(O)cn1)C1CC1
InChIInChI=1S/C22H28N4O6S.C21H26N4O6S.C14H20ClN3O3.C8H9NO3S.C4H7ClO2/c1-22(2,3)32-21(27)26-10-8-15(9-11-26)30-18-12-19(25-14-24-18)31-16-4-7-20(23-13-16)33(28,29)17-5-6-17;1-14(2)29-21(26)25-9-7-15(8-10-25)30-18-11-19(24-13-23-18)31-16-3-6-20(22-12-16)32(27,28)17-4-5-17;1-14(2,3)21-13(19)18-6-4-10(5-7-18)20-12-8-11(15)16-9-17-12;10-6-1-4-8(9-5-6)13(11,12)7-2-3-7;1-3(2)7-4(5)6/h4,7,12-15,17H,5-6,8-11H2,1-3H3;3,6,11-15,17H,4-5,7-10H2,1-2H3;8-10H,4-7H2,1-3H3;1,4-5,7,10H,2-3H2;3H,1-2H3
InChIKeyJNIJFWVDNPDQLD-UHFFFAOYSA-N
MW1574.65 g/mol
LogP11.77
Rot. Bonds18

About tert-butyl 4-(6-chloropyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate;6-cyclopropylsulfonylpyridin-3-ol;propan-2-yl carbonochloridate;propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate

tert-butyl 4-(6-chloropyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate;6-cyclopropylsulfonylpyridin-3-ol;propan-2-yl carbonochloridate;propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 158967026) has the molecular formula C69H90Cl2N12O20S3 and a molecular weight of 1574.65 g/mol. Its IUPAC name is tert-butyl 4-(6-chloropyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate;6-cyclopropylsulfonylpyridin-3-ol;propan-2-yl carbonochloridate;propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-chloropyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate;6-cyclopropylsulfonylpyridin-3-ol;propan-2-yl carbonochloridate;propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID158967026
Molecular FormulaC69H90Cl2N12O20S3
Molecular Weight1574.65 g/mol
Exact Mass1572.49
IUPAC Nametert-butyl 4-(6-chloropyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate;6-cyclopropylsulfonylpyridin-3-ol;propan-2-yl carbonochloridate;propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cc(Cl)ncn2)CC1.CC(C)(C)OC(=O)N1CCC(Oc2cc(Oc3ccc(S(=O)(=O)C4CC4)nc3)ncn2)CC1.CC(C)OC(=O)Cl.CC(C)OC(=O)N1CCC(Oc2cc(Oc3ccc(S(=O)(=O)C4CC4)nc3)ncn2)CC1.O=S(=O)(c1ccc(O)cn1)C1CC1
InChIInChI=1S/C22H28N4O6S.C21H26N4O6S.C14H20ClN3O3.C8H9NO3S.C4H7ClO2/c1-22(2,3)32-21(27)26-10-8-15(9-11-26)30-18-12-19(25-14-24-18)31-16-4-7-20(23-13-16)33(28,29)17-5-6-17;1-14(2)29-21(26)25-9-7-15(8-10-25)30-18-11-19(24-13-23-18)31-16-3-6-20(22-12-16)32(27,28)17-4-5-17;1-14(2,3)21-13(19)18-6-4-10(5-7-18)20-12-8-11(15)16-9-17-12;10-6-1-4-8(9-5-6)13(11,12)7-2-3-7;1-3(2)7-4(5)6/h4,7,12-15,17H,5-6,8-11H2,1-3H3;3,6,11-15,17H,4-5,7-10H2,1-2H3;8-10H,4-7H2,1-3H3;1,4-5,7,10H,2-3H2;3H,1-2H3
InChIKeyJNIJFWVDNPDQLD-UHFFFAOYSA-N
XLogP11.77
TPSA399.73 Ų
H-Bond Donors1
H-Bond Acceptors29
Rotatable Bonds18
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001574.65
LogP ≤ 511.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1029

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-chloropyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate;6-cyclopropylsulfonylpyridin-3-ol;propan-2-yl carbonochloridate;propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-chloropyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate;6-cyclopropylsulfonylpyridin-3-ol;propan-2-yl carbonochloridate;propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(6-chloropyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate;6-cyclopropylsulfonylpyridin-3-ol;propan-2-yl carbonochloridate;propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 158967026) is tert-butyl 4-(6-chloropyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate;6-cyclopropylsulfonylpyridin-3-ol;propan-2-yl carbonochloridate;propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-chloropyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate;6-cyclopropylsulfonylpyridin-3-ol;propan-2-yl carbonochloridate;propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6-chloropyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate;6-cyclopropylsulfonylpyridin-3-ol;propan-2-yl carbonochloridate;propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2cc(Cl)ncn2)CC1.CC(C)(C)OC(=O)N1CCC(Oc2cc(Oc3ccc(S(=O)(=O)C4CC4)nc3)ncn2)CC1.CC(C)OC(=O)Cl.CC(C)OC(=O)N1CCC(Oc2cc(Oc3ccc(S(=O)(=O)C4CC4)nc3)ncn2)CC1.O=S(=O)(c1ccc(O)cn1)C1CC1.
What is the InChIKey of tert-butyl 4-(6-chloropyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate;6-cyclopropylsulfonylpyridin-3-ol;propan-2-yl carbonochloridate;propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is JNIJFWVDNPDQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O6S.C21H26N4O6S.C14H20ClN3O3.C8H9NO3S.C4H7ClO2/c1-22(2,3)32-21(27)26-10-8-15(9-11-26)30-18-12-19(25-14-24-18)31-16-4-7-20(23-13-16)33(28,29)17-5-6-17;1-14(2)29-21(26)25-9-7-15(8-10-25)30-18-11-19(24-13-23-18)31-16-3-6-20(22-12-16)32(27,28)17-4-5-17;1-14(2,3)21-13(19)18-6-4-10(5-7-18)20-12-8-11(15)16-9-17-12;10-6-1-4-8(9-5-6)13(11,12)7-2-3-7;1-3(2)7-4(5)6/h4,7,12-15,17H,5-6,8-11H2,1-3H3;3,6,11-15,17H,4-5,7-10H2,1-2H3;8-10H,4-7H2,1-3H3;1,4-5,7,10H,2-3H2;3H,1-2H3.
What are the key properties of tert-butyl 4-(6-chloropyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate;6-cyclopropylsulfonylpyridin-3-ol;propan-2-yl carbonochloridate;propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
tert-butyl 4-(6-chloropyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate;6-cyclopropylsulfonylpyridin-3-ol;propan-2-yl carbonochloridate;propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 1574.65 g/mol, XLogP of 11.77, 18 rotatable bonds, 1 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-chloropyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate;6-cyclopropylsulfonylpyridin-3-ol;propan-2-yl carbonochloridate;propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 158967026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).