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

C53H75Cl3N8O12S2 — CID 158798838

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

tert-butyl 4-[6-(2-chloro-4-cyclopropylsulfonylanilino)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate;tert-butyl 4-(6-chloro-5-methoxypyrimidin-4-yl)oxypiperidine-1-carboxylate;2-chloro-4-cyclopropylsulfonylaniline;pentane (PubChem CID 158798838) has the molecular formula C53H75Cl3N8O12S2 and a molecular weight of 1186.72 g/mol. Its IUPAC name is tert-butyl 4-[6-(2-chloro-4-cyclopropylsulfonylanilino)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate;tert-butyl 4-(6-chloro-5-methoxypyrimidin-4-yl)oxypiperidine-1-carboxylate;2-chloro-4-cyclopropylsulfonylaniline;pentane.

Molecular Properties

• Compound Name: tert-butyl 4-[6-(2-chloro-4-cyclopropylsulfonylanilino)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate;tert-butyl 4-(6-chloro-5-methoxypyrimidin-4-yl)oxypiperidine-1-carboxylate;2-chloro-4-cyclopropylsulfonylaniline;pentane
• PubChem CID: 158798838
• Molecular Formula: C53H75Cl3N8O12S2
• Molecular Weight: 1186.72 g/mol
• Exact Mass: 1184.40
• IUPAC Name: tert-butyl 4-[6-(2-chloro-4-cyclopropylsulfonylanilino)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate;tert-butyl 4-(6-chloro-5-methoxypyrimidin-4-yl)oxypiperidine-1-carboxylate;2-chloro-4-cyclopropylsulfonylaniline;pentane
• SMILES: CCCCC.COc1c(Cl)ncnc1OC1CCN(C(=O)OC(C)(C)C)CC1.COc1c(Nc2ccc(S(=O)(=O)C3CC3)cc2Cl)ncnc1OC1CCN(C(=O)OC(C)(C)C)CC1.Nc1ccc(S(=O)(=O)C2CC2)cc1Cl
• InChI: InChI=1S/C24H31ClN4O6S.C15H22ClN3O4.C9H10ClNO2S.C5H12/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;1-15(2,3)23-14(20)19-7-5-10(6-8-19)22-13-11(21-4)12(16)17-9-18-13;10-8-5-7(3-4-9(8)11)14(12,13)6-1-2-6;1-3-5-4-2/h7-8,13-16H,5-6,9-12H2,1-4H3,(H,26,27,28);9-10H,5-8H2,1-4H3;3-6H,1-2,11H2;3-5H2,1-2H3
• InChIKey: ITFGXGSOAPFNBH-UHFFFAOYSA-N
• XLogP: 11.57
• TPSA: 253.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1186.72
LogP ≤ 5	11.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(2-chloro-4-cyclopropylsulfonylanilino)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate;tert-butyl 4-(6-chloro-5-methoxypyrimidin-4-yl)oxypiperidine-1-carboxylate;2-chloro-4-cyclopropylsulfonylaniline;pentane?

The IUPAC name of tert-butyl 4-[6-(2-chloro-4-cyclopropylsulfonylanilino)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate;tert-butyl 4-(6-chloro-5-methoxypyrimidin-4-yl)oxypiperidine-1-carboxylate;2-chloro-4-cyclopropylsulfonylaniline;pentane (CID 158798838) is tert-butyl 4-[6-(2-chloro-4-cyclopropylsulfonylanilino)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate;tert-butyl 4-(6-chloro-5-methoxypyrimidin-4-yl)oxypiperidine-1-carboxylate;2-chloro-4-cyclopropylsulfonylaniline;pentane.

What is the SMILES notation for tert-butyl 4-[6-(2-chloro-4-cyclopropylsulfonylanilino)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate;tert-butyl 4-(6-chloro-5-methoxypyrimidin-4-yl)oxypiperidine-1-carboxylate;2-chloro-4-cyclopropylsulfonylaniline;pentane?

The canonical SMILES for tert-butyl 4-[6-(2-chloro-4-cyclopropylsulfonylanilino)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate;tert-butyl 4-(6-chloro-5-methoxypyrimidin-4-yl)oxypiperidine-1-carboxylate;2-chloro-4-cyclopropylsulfonylaniline;pentane is CCCCC.COc1c(Cl)ncnc1OC1CCN(C(=O)OC(C)(C)C)CC1.COc1c(Nc2ccc(S(=O)(=O)C3CC3)cc2Cl)ncnc1OC1CCN(C(=O)OC(C)(C)C)CC1.Nc1ccc(S(=O)(=O)C2CC2)cc1Cl.

What is the InChIKey of tert-butyl 4-[6-(2-chloro-4-cyclopropylsulfonylanilino)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate;tert-butyl 4-(6-chloro-5-methoxypyrimidin-4-yl)oxypiperidine-1-carboxylate;2-chloro-4-cyclopropylsulfonylaniline;pentane?

The InChIKey is ITFGXGSOAPFNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN4O6S.C15H22ClN3O4.C9H10ClNO2S.C5H12/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;1-15(2,3)23-14(20)19-7-5-10(6-8-19)22-13-11(21-4)12(16)17-9-18-13;10-8-5-7(3-4-9(8)11)14(12,13)6-1-2-6;1-3-5-4-2/h7-8,13-16H,5-6,9-12H2,1-4H3,(H,26,27,28);9-10H,5-8H2,1-4H3;3-6H,1-2,11H2;3-5H2,1-2H3.

What are the key properties of tert-butyl 4-[6-(2-chloro-4-cyclopropylsulfonylanilino)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate;tert-butyl 4-(6-chloro-5-methoxypyrimidin-4-yl)oxypiperidine-1-carboxylate;2-chloro-4-cyclopropylsulfonylaniline;pentane?

tert-butyl 4-[6-(2-chloro-4-cyclopropylsulfonylanilino)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate;tert-butyl 4-(6-chloro-5-methoxypyrimidin-4-yl)oxypiperidine-1-carboxylate;2-chloro-4-cyclopropylsulfonylaniline;pentane has a molecular weight of 1186.72 g/mol, XLogP of 11.57, 14 rotatable bonds, 2 hydrogen bond donors, and 18 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;tert-butyl 4-(6-chloro-5-methoxypyrimidin-4-yl)oxypiperidine-1-carboxylate;2-chloro-4-cyclopropylsulfonylaniline;pentane is sourced from PubChem (CID 158798838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).