tert-butyl 4-(4-aminophenyl)piperidine-1-carboxylate;tert-butyl 4-[4-[[3-cyano-6-(4-methylpiperazin-1-yl)pyrazin-2-yl]methyl]phenyl]piperidine-1-carboxylate;3-chloro-5-(4-methylpiperazin-1-yl)pyrazine-2-carbonitrile

C53H72ClN13O4 — CID 167661623

About tert-butyl 4-(4-aminophenyl)piperidine-1-carboxylate;tert-butyl 4-[4-[[3-cyano-6-(4-methylpiperazin-1-yl)pyrazin-2-yl]methyl]phenyl]piperidine-1-carboxylate;3-chloro-5-(4-methylpiperazin-1-yl)pyrazine-2-carbonitrile

tert-butyl 4-(4-aminophenyl)piperidine-1-carboxylate;tert-butyl 4-[4-[[3-cyano-6-(4-methylpiperazin-1-yl)pyrazin-2-yl]methyl]phenyl]piperidine-1-carboxylate;3-chloro-5-(4-methylpiperazin-1-yl)pyrazine-2-carbonitrile (PubChem CID 167661623) has the molecular formula C53H72ClN13O4 and a molecular weight of 990.70 g/mol. Its IUPAC name is tert-butyl 4-(4-aminophenyl)piperidine-1-carboxylate;tert-butyl 4-[4-[[3-cyano-6-(4-methylpiperazin-1-yl)pyrazin-2-yl]methyl]phenyl]piperidine-1-carboxylate;3-chloro-5-(4-methylpiperazin-1-yl)pyrazine-2-carbonitrile.

Molecular Properties

• Compound Name: tert-butyl 4-(4-aminophenyl)piperidine-1-carboxylate;tert-butyl 4-[4-[[3-cyano-6-(4-methylpiperazin-1-yl)pyrazin-2-yl]methyl]phenyl]piperidine-1-carboxylate;3-chloro-5-(4-methylpiperazin-1-yl)pyrazine-2-carbonitrile
• PubChem CID: 167661623
• Molecular Formula: C53H72ClN13O4
• Molecular Weight: 990.70 g/mol
• Exact Mass: 989.55
• IUPAC Name: tert-butyl 4-(4-aminophenyl)piperidine-1-carboxylate;tert-butyl 4-[4-[[3-cyano-6-(4-methylpiperazin-1-yl)pyrazin-2-yl]methyl]phenyl]piperidine-1-carboxylate;3-chloro-5-(4-methylpiperazin-1-yl)pyrazine-2-carbonitrile
• SMILES: CC(C)(C)OC(=O)N1CCC(c2ccc(N)cc2)CC1.CN1CCN(c2cnc(C#N)c(Cc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3)n2)CC1.CN1CCN(c2cnc(C#N)c(Cl)n2)CC1
• InChI: InChI=1S/C27H36N6O2.C16H24N2O2.C10H12ClN5/c1-27(2,3)35-26(34)33-11-9-22(10-12-33)21-7-5-20(6-8-21)17-23-24(18-28)29-19-25(30-23)32-15-13-31(4)14-16-32;1-16(2,3)20-15(19)18-10-8-13(9-11-18)12-4-6-14(17)7-5-12;1-15-2-4-16(5-3-15)9-7-13-8(6-12)10(11)14-9/h5-8,19,22H,9-17H2,1-4H3;4-7,13H,8-11,17H2,1-3H3;7H,2-5H2,1H3
• InChIKey: SAQPOEQQFGRLTO-UHFFFAOYSA-N
• XLogP: 7.94
• TPSA: 197.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	990.70
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-aminophenyl)piperidine-1-carboxylate;tert-butyl 4-[4-[[3-cyano-6-(4-methylpiperazin-1-yl)pyrazin-2-yl]methyl]phenyl]piperidine-1-carboxylate;3-chloro-5-(4-methylpiperazin-1-yl)pyrazine-2-carbonitrile?

The IUPAC name of tert-butyl 4-(4-aminophenyl)piperidine-1-carboxylate;tert-butyl 4-[4-[[3-cyano-6-(4-methylpiperazin-1-yl)pyrazin-2-yl]methyl]phenyl]piperidine-1-carboxylate;3-chloro-5-(4-methylpiperazin-1-yl)pyrazine-2-carbonitrile (CID 167661623) is tert-butyl 4-(4-aminophenyl)piperidine-1-carboxylate;tert-butyl 4-[4-[[3-cyano-6-(4-methylpiperazin-1-yl)pyrazin-2-yl]methyl]phenyl]piperidine-1-carboxylate;3-chloro-5-(4-methylpiperazin-1-yl)pyrazine-2-carbonitrile.

What is the SMILES notation for tert-butyl 4-(4-aminophenyl)piperidine-1-carboxylate;tert-butyl 4-[4-[[3-cyano-6-(4-methylpiperazin-1-yl)pyrazin-2-yl]methyl]phenyl]piperidine-1-carboxylate;3-chloro-5-(4-methylpiperazin-1-yl)pyrazine-2-carbonitrile?

The canonical SMILES for tert-butyl 4-(4-aminophenyl)piperidine-1-carboxylate;tert-butyl 4-[4-[[3-cyano-6-(4-methylpiperazin-1-yl)pyrazin-2-yl]methyl]phenyl]piperidine-1-carboxylate;3-chloro-5-(4-methylpiperazin-1-yl)pyrazine-2-carbonitrile is CC(C)(C)OC(=O)N1CCC(c2ccc(N)cc2)CC1.CN1CCN(c2cnc(C#N)c(Cc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3)n2)CC1.CN1CCN(c2cnc(C#N)c(Cl)n2)CC1.

What is the InChIKey of tert-butyl 4-(4-aminophenyl)piperidine-1-carboxylate;tert-butyl 4-[4-[[3-cyano-6-(4-methylpiperazin-1-yl)pyrazin-2-yl]methyl]phenyl]piperidine-1-carboxylate;3-chloro-5-(4-methylpiperazin-1-yl)pyrazine-2-carbonitrile?

The InChIKey is SAQPOEQQFGRLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O2.C16H24N2O2.C10H12ClN5/c1-27(2,3)35-26(34)33-11-9-22(10-12-33)21-7-5-20(6-8-21)17-23-24(18-28)29-19-25(30-23)32-15-13-31(4)14-16-32;1-16(2,3)20-15(19)18-10-8-13(9-11-18)12-4-6-14(17)7-5-12;1-15-2-4-16(5-3-15)9-7-13-8(6-12)10(11)14-9/h5-8,19,22H,9-17H2,1-4H3;4-7,13H,8-11,17H2,1-3H3;7H,2-5H2,1H3.

What are the key properties of tert-butyl 4-(4-aminophenyl)piperidine-1-carboxylate;tert-butyl 4-[4-[[3-cyano-6-(4-methylpiperazin-1-yl)pyrazin-2-yl]methyl]phenyl]piperidine-1-carboxylate;3-chloro-5-(4-methylpiperazin-1-yl)pyrazine-2-carbonitrile?

tert-butyl 4-(4-aminophenyl)piperidine-1-carboxylate;tert-butyl 4-[4-[[3-cyano-6-(4-methylpiperazin-1-yl)pyrazin-2-yl]methyl]phenyl]piperidine-1-carboxylate;3-chloro-5-(4-methylpiperazin-1-yl)pyrazine-2-carbonitrile has a molecular weight of 990.70 g/mol, XLogP of 7.94, 6 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(4-aminophenyl)piperidine-1-carboxylate;tert-butyl 4-[4-[[3-cyano-6-(4-methylpiperazin-1-yl)pyrazin-2-yl]methyl]phenyl]piperidine-1-carboxylate;3-chloro-5-(4-methylpiperazin-1-yl)pyrazine-2-carbonitrile is sourced from PubChem (CID 167661623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).