tert-butyl 4-[6-(2-chloro-4-cyclopropylsulfonylanilino)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-(2-chloro-4-cyclopropylsulfonylanilino)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate

C51H67Cl3N8O14S2 — CID 159908360

IUPACtert-butyl 4-[6-(2-chloro-4-cyclopropylsulfonylanilino)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-(2-chloro-4-cyclopropylsulfonylanilino)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCC(C)OC(=O)Cl.COc1c(Nc2ccc(S(=O)(=O)C3CC3)cc2Cl)ncnc1OC1CCN(C(=O)OC(C)(C)C)CC1.COc1c(Nc2ccc(S(=O)(=O)C3CC3)cc2Cl)ncnc1OC1CCN(C(=O)OC(C)C)CC1
InChIInChI=1S/C24H31ClN4O6S.C23H29ClN4O6S.C4H7ClO2/c1-24(2,3)35-23(30)29-11-9-15(10-12-29)34-22-20(33-4)21(26-14-27-22)28-19-8-7-17(13-18(19)25)36(31,32)16-5-6-16;1-14(2)33-23(29)28-10-8-15(9-11-28)34-22-20(32-3)21(25-13-26-22)27-19-7-6-17(12-18(19)24)35(30,31)16-4-5-16;1-3(2)7-4(5)6/h7-8,13-16H,5-6,9-12H2,1-4H3,(H,26,27,28);6-7,12-16H,4-5,8-11H2,1-3H3,(H,25,26,27);3H,1-2H3
InChIKeyNWWBFUGIMSJNSY-UHFFFAOYSA-N
MW1186.63 g/mol
LogP10.57
Rot. Bonds16

About tert-butyl 4-[6-(2-chloro-4-cyclopropylsulfonylanilino)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-(2-chloro-4-cyclopropylsulfonylanilino)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate

tert-butyl 4-[6-(2-chloro-4-cyclopropylsulfonylanilino)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-(2-chloro-4-cyclopropylsulfonylanilino)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 159908360) has the molecular formula C51H67Cl3N8O14S2 and a molecular weight of 1186.63 g/mol. Its IUPAC name is tert-butyl 4-[6-(2-chloro-4-cyclopropylsulfonylanilino)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-(2-chloro-4-cyclopropylsulfonylanilino)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-(2-chloro-4-cyclopropylsulfonylanilino)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-(2-chloro-4-cyclopropylsulfonylanilino)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID159908360
Molecular FormulaC51H67Cl3N8O14S2
Molecular Weight1186.63 g/mol
Exact Mass1184.33
IUPAC Nametert-butyl 4-[6-(2-chloro-4-cyclopropylsulfonylanilino)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-(2-chloro-4-cyclopropylsulfonylanilino)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCC(C)OC(=O)Cl.COc1c(Nc2ccc(S(=O)(=O)C3CC3)cc2Cl)ncnc1OC1CCN(C(=O)OC(C)(C)C)CC1.COc1c(Nc2ccc(S(=O)(=O)C3CC3)cc2Cl)ncnc1OC1CCN(C(=O)OC(C)C)CC1
InChIInChI=1S/C24H31ClN4O6S.C23H29ClN4O6S.C4H7ClO2/c1-24(2,3)35-23(30)29-11-9-15(10-12-29)34-22-20(33-4)21(26-14-27-22)28-19-8-7-17(13-18(19)25)36(31,32)16-5-6-16;1-14(2)33-23(29)28-10-8-15(9-11-28)34-22-20(32-3)21(25-13-26-22)27-19-7-6-17(12-18(19)24)35(30,31)16-4-5-16;1-3(2)7-4(5)6/h7-8,13-16H,5-6,9-12H2,1-4H3,(H,26,27,28);6-7,12-16H,4-5,8-11H2,1-3H3,(H,25,26,27);3H,1-2H3
InChIKeyNWWBFUGIMSJNSY-UHFFFAOYSA-N
XLogP10.57
TPSA266.20 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001186.63
LogP ≤ 510.57
H-Bond Donors ≤ 52
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-(2-chloro-4-cyclopropylsulfonylanilino)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-(2-chloro-4-cyclopropylsulfonylanilino)-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-(2-chloro-4-cyclopropylsulfonylanilino)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-(2-chloro-4-cyclopropylsulfonylanilino)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-(2-chloro-4-cyclopropylsulfonylanilino)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-(2-chloro-4-cyclopropylsulfonylanilino)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 159908360) is tert-butyl 4-[6-(2-chloro-4-cyclopropylsulfonylanilino)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-(2-chloro-4-cyclopropylsulfonylanilino)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-(2-chloro-4-cyclopropylsulfonylanilino)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-(2-chloro-4-cyclopropylsulfonylanilino)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-(2-chloro-4-cyclopropylsulfonylanilino)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-(2-chloro-4-cyclopropylsulfonylanilino)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate is CC(C)OC(=O)Cl.COc1c(Nc2ccc(S(=O)(=O)C3CC3)cc2Cl)ncnc1OC1CCN(C(=O)OC(C)(C)C)CC1.COc1c(Nc2ccc(S(=O)(=O)C3CC3)cc2Cl)ncnc1OC1CCN(C(=O)OC(C)C)CC1.
What is the InChIKey of tert-butyl 4-[6-(2-chloro-4-cyclopropylsulfonylanilino)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-(2-chloro-4-cyclopropylsulfonylanilino)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is NWWBFUGIMSJNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN4O6S.C23H29ClN4O6S.C4H7ClO2/c1-24(2,3)35-23(30)29-11-9-15(10-12-29)34-22-20(33-4)21(26-14-27-22)28-19-8-7-17(13-18(19)25)36(31,32)16-5-6-16;1-14(2)33-23(29)28-10-8-15(9-11-28)34-22-20(32-3)21(25-13-26-22)27-19-7-6-17(12-18(19)24)35(30,31)16-4-5-16;1-3(2)7-4(5)6/h7-8,13-16H,5-6,9-12H2,1-4H3,(H,26,27,28);6-7,12-16H,4-5,8-11H2,1-3H3,(H,25,26,27);3H,1-2H3.
What are the key properties of tert-butyl 4-[6-(2-chloro-4-cyclopropylsulfonylanilino)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-(2-chloro-4-cyclopropylsulfonylanilino)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate?
tert-butyl 4-[6-(2-chloro-4-cyclopropylsulfonylanilino)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-(2-chloro-4-cyclopropylsulfonylanilino)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 1186.63 g/mol, XLogP of 10.57, 16 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-(2-chloro-4-cyclopropylsulfonylanilino)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-(2-chloro-4-cyclopropylsulfonylanilino)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 159908360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).