tert-butyl 4-[4-(2-chloropyrimidin-4-yl)-2-cyano-6-methoxyphenoxy]piperidine-1-carboxylate;tert-butyl 4-[2-cyano-6-methoxy-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenoxy]piperidine-1-carboxylate

C55H64ClN9O9 — CID 159548197

About tert-butyl 4-[4-(2-chloropyrimidin-4-yl)-2-cyano-6-methoxyphenoxy]piperidine-1-carboxylate;tert-butyl 4-[2-cyano-6-methoxy-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenoxy]piperidine-1-carboxylate

tert-butyl 4-[4-(2-chloropyrimidin-4-yl)-2-cyano-6-methoxyphenoxy]piperidine-1-carboxylate;tert-butyl 4-[2-cyano-6-methoxy-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenoxy]piperidine-1-carboxylate (PubChem CID 159548197) has the molecular formula C55H64ClN9O9 and a molecular weight of 1030.62 g/mol. Its IUPAC name is tert-butyl 4-[4-(2-chloropyrimidin-4-yl)-2-cyano-6-methoxyphenoxy]piperidine-1-carboxylate;tert-butyl 4-[2-cyano-6-methoxy-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenoxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-(2-chloropyrimidin-4-yl)-2-cyano-6-methoxyphenoxy]piperidine-1-carboxylate;tert-butyl 4-[2-cyano-6-methoxy-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenoxy]piperidine-1-carboxylate
• PubChem CID: 159548197
• Molecular Formula: C55H64ClN9O9
• Molecular Weight: 1030.62 g/mol
• Exact Mass: 1029.45
• IUPAC Name: tert-butyl 4-[4-(2-chloropyrimidin-4-yl)-2-cyano-6-methoxyphenoxy]piperidine-1-carboxylate;tert-butyl 4-[2-cyano-6-methoxy-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenoxy]piperidine-1-carboxylate
• SMILES: COc1cc(-c2ccnc(Cc3ccc(N4CCOCC4)cc3)n2)cc(C#N)c1OC1CCN(C(=O)OC(C)(C)C)CC1.COc1cc(-c2ccnc(Cl)n2)cc(C#N)c1OC1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C33H39N5O5.C22H25ClN4O4/c1-33(2,3)43-32(39)38-13-10-27(11-14-38)42-31-25(22-34)20-24(21-29(31)40-4)28-9-12-35-30(36-28)19-23-5-7-26(8-6-23)37-15-17-41-18-16-37;1-22(2,3)31-21(28)27-9-6-16(7-10-27)30-19-15(13-24)11-14(12-18(19)29-4)17-5-8-25-20(23)26-17/h5-9,12,20-21,27H,10-11,13-19H2,1-4H3;5,8,11-12,16H,6-7,9-10H2,1-4H3
• InChIKey: MFBGYGRMXYKELI-UHFFFAOYSA-N
• XLogP: 9.69
• TPSA: 207.61 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1030.62
LogP ≤ 5	9.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(2-chloropyrimidin-4-yl)-2-cyano-6-methoxyphenoxy]piperidine-1-carboxylate;tert-butyl 4-[2-cyano-6-methoxy-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenoxy]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-(2-chloropyrimidin-4-yl)-2-cyano-6-methoxyphenoxy]piperidine-1-carboxylate;tert-butyl 4-[2-cyano-6-methoxy-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenoxy]piperidine-1-carboxylate (CID 159548197) is tert-butyl 4-[4-(2-chloropyrimidin-4-yl)-2-cyano-6-methoxyphenoxy]piperidine-1-carboxylate;tert-butyl 4-[2-cyano-6-methoxy-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenoxy]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-(2-chloropyrimidin-4-yl)-2-cyano-6-methoxyphenoxy]piperidine-1-carboxylate;tert-butyl 4-[2-cyano-6-methoxy-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenoxy]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-(2-chloropyrimidin-4-yl)-2-cyano-6-methoxyphenoxy]piperidine-1-carboxylate;tert-butyl 4-[2-cyano-6-methoxy-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenoxy]piperidine-1-carboxylate is COc1cc(-c2ccnc(Cc3ccc(N4CCOCC4)cc3)n2)cc(C#N)c1OC1CCN(C(=O)OC(C)(C)C)CC1.COc1cc(-c2ccnc(Cl)n2)cc(C#N)c1OC1CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 4-[4-(2-chloropyrimidin-4-yl)-2-cyano-6-methoxyphenoxy]piperidine-1-carboxylate;tert-butyl 4-[2-cyano-6-methoxy-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenoxy]piperidine-1-carboxylate?

The InChIKey is MFBGYGRMXYKELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O5.C22H25ClN4O4/c1-33(2,3)43-32(39)38-13-10-27(11-14-38)42-31-25(22-34)20-24(21-29(31)40-4)28-9-12-35-30(36-28)19-23-5-7-26(8-6-23)37-15-17-41-18-16-37;1-22(2,3)31-21(28)27-9-6-16(7-10-27)30-19-15(13-24)11-14(12-18(19)29-4)17-5-8-25-20(23)26-17/h5-9,12,20-21,27H,10-11,13-19H2,1-4H3;5,8,11-12,16H,6-7,9-10H2,1-4H3.

What are the key properties of tert-butyl 4-[4-(2-chloropyrimidin-4-yl)-2-cyano-6-methoxyphenoxy]piperidine-1-carboxylate;tert-butyl 4-[2-cyano-6-methoxy-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenoxy]piperidine-1-carboxylate?

tert-butyl 4-[4-(2-chloropyrimidin-4-yl)-2-cyano-6-methoxyphenoxy]piperidine-1-carboxylate;tert-butyl 4-[2-cyano-6-methoxy-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenoxy]piperidine-1-carboxylate has a molecular weight of 1030.62 g/mol, XLogP of 9.69, 11 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-(2-chloropyrimidin-4-yl)-2-cyano-6-methoxyphenoxy]piperidine-1-carboxylate;tert-butyl 4-[2-cyano-6-methoxy-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 159548197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).