tert-butyl 4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]piperidine-1-carboxylate;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxamide;deuterioethane;2,2,2-trifluoroacetaldehyde

C57H61Cl2F3N12O5 — CID 159919103

About tert-butyl 4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]piperidine-1-carboxylate;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxamide;deuterioethane;2,2,2-trifluoroacetaldehyde

tert-butyl 4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]piperidine-1-carboxylate;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxamide;deuterioethane;2,2,2-trifluoroacetaldehyde (PubChem CID 159919103) has the molecular formula C57H61Cl2F3N12O5 and a molecular weight of 1123.10 g/mol. Its IUPAC name is tert-butyl 4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]piperidine-1-carboxylate;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxamide;deuterioethane;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: tert-butyl 4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]piperidine-1-carboxylate;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxamide;deuterioethane;2,2,2-trifluoroacetaldehyde
• PubChem CID: 159919103
• Molecular Formula: C57H61Cl2F3N12O5
• Molecular Weight: 1123.10 g/mol
• Exact Mass: 1121.43
• IUPAC Name: tert-butyl 4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]piperidine-1-carboxylate;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxamide;deuterioethane;2,2,2-trifluoroacetaldehyde
• SMILES: CC(C)(C)OC(=O)N1CCC(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)CC1.O=C(Nc1cccc(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)c1)C1CCNCC1.O=CC(F)(F)F.[2H]CC
• InChI: InChI=1S/C29H31ClN6O3.C24H23ClN6O.C2HF3O.C2H6/c1-29(2,3)39-28(38)36-13-11-18(12-14-36)26(37)33-19-7-6-8-20(15-19)34-27-32-17-23(30)25(35-27)22-16-31-24-10-5-4-9-21(22)24;25-20-14-28-24(31-22(20)19-13-27-21-7-2-1-6-18(19)21)30-17-5-3-4-16(12-17)29-23(32)15-8-10-26-11-9-15;3-2(4,5)1-6;1-2/h4-10,15-18,31H,11-14H2,1-3H3,(H,33,37)(H,32,34,35);1-7,12-15,26-27H,8-11H2,(H,29,32)(H,28,30,31);1H;1-2H3/i;;;1D
• InChIKey: NYEAOJOYNHHCRD-PBJKEDEQSA-N
• XLogP: 13.34
• TPSA: 224.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1123.10
LogP ≤ 5	13.34
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]piperidine-1-carboxylate;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxamide;deuterioethane;2,2,2-trifluoroacetaldehyde?

The IUPAC name of tert-butyl 4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]piperidine-1-carboxylate;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxamide;deuterioethane;2,2,2-trifluoroacetaldehyde (CID 159919103) is tert-butyl 4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]piperidine-1-carboxylate;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxamide;deuterioethane;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for tert-butyl 4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]piperidine-1-carboxylate;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxamide;deuterioethane;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for tert-butyl 4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]piperidine-1-carboxylate;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxamide;deuterioethane;2,2,2-trifluoroacetaldehyde is CC(C)(C)OC(=O)N1CCC(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)CC1.O=C(Nc1cccc(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)c1)C1CCNCC1.O=CC(F)(F)F.[2H]CC.

What is the InChIKey of tert-butyl 4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]piperidine-1-carboxylate;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxamide;deuterioethane;2,2,2-trifluoroacetaldehyde?

The InChIKey is NYEAOJOYNHHCRD-PBJKEDEQSA-N. The full InChI is InChI=1S/C29H31ClN6O3.C24H23ClN6O.C2HF3O.C2H6/c1-29(2,3)39-28(38)36-13-11-18(12-14-36)26(37)33-19-7-6-8-20(15-19)34-27-32-17-23(30)25(35-27)22-16-31-24-10-5-4-9-21(22)24;25-20-14-28-24(31-22(20)19-13-27-21-7-2-1-6-18(19)21)30-17-5-3-4-16(12-17)29-23(32)15-8-10-26-11-9-15;3-2(4,5)1-6;1-2/h4-10,15-18,31H,11-14H2,1-3H3,(H,33,37)(H,32,34,35);1-7,12-15,26-27H,8-11H2,(H,29,32)(H,28,30,31);1H;1-2H3/i;;;1D.

What are the key properties of tert-butyl 4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]piperidine-1-carboxylate;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxamide;deuterioethane;2,2,2-trifluoroacetaldehyde?

tert-butyl 4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]piperidine-1-carboxylate;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxamide;deuterioethane;2,2,2-trifluoroacetaldehyde has a molecular weight of 1123.10 g/mol, XLogP of 13.34, 10 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]piperidine-1-carboxylate;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxamide;deuterioethane;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 159919103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).