tert-butyl N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]carbamate;N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]-2,2,2-trifluoroacetamide;deuterioethane;2,2,2-trifluoroacetaldehyde

C51H48Cl2F6N12O6 — CID 157341529

About tert-butyl N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]carbamate;N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]-2,2,2-trifluoroacetamide;deuterioethane;2,2,2-trifluoroacetaldehyde

tert-butyl N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]carbamate;N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]-2,2,2-trifluoroacetamide;deuterioethane;2,2,2-trifluoroacetaldehyde (PubChem CID 157341529) has the molecular formula C51H48Cl2F6N12O6 and a molecular weight of 1110.92 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]carbamate;N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]-2,2,2-trifluoroacetamide;deuterioethane;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: tert-butyl N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]carbamate;N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]-2,2,2-trifluoroacetamide;deuterioethane;2,2,2-trifluoroacetaldehyde
• PubChem CID: 157341529
• Molecular Formula: C51H48Cl2F6N12O6
• Molecular Weight: 1110.92 g/mol
• Exact Mass: 1109.32
• IUPAC Name: tert-butyl N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]carbamate;N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]-2,2,2-trifluoroacetamide;deuterioethane;2,2,2-trifluoroacetaldehyde
• SMILES: CC(C)(C)OC(=O)NCC(=O)Nc1cccc(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)c1.O=C(CNC(=O)C(F)(F)F)Nc1cccc(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)c1.O=CC(F)(F)F.[2H]CC
• InChI: InChI=1S/C25H25ClN6O3.C22H16ClF3N6O2.C2HF3O.C2H6/c1-25(2,3)35-24(34)29-14-21(33)30-15-7-6-8-16(11-15)31-23-28-13-19(26)22(32-23)18-12-27-20-10-5-4-9-17(18)20;23-16-10-29-21(32-19(16)15-9-27-17-7-2-1-6-14(15)17)31-13-5-3-4-12(8-13)30-18(33)11-28-20(34)22(24,25)26;3-2(4,5)1-6;1-2/h4-13,27H,14H2,1-3H3,(H,29,34)(H,30,33)(H,28,31,32);1-10,27H,11H2,(H,28,34)(H,30,33)(H,29,31,32);1H;1-2H3/i;;;1D
• InChIKey: BGLMGXNUDPUPQH-PBJKEDEQSA-N
• XLogP: 11.90
• TPSA: 249.90 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1110.92
LogP ≤ 5	11.90
H-Bond Donors ≤ 5	8
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 N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]carbamate;N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]-2,2,2-trifluoroacetamide;deuterioethane;2,2,2-trifluoroacetaldehyde?

The IUPAC name of tert-butyl N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]carbamate;N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]-2,2,2-trifluoroacetamide;deuterioethane;2,2,2-trifluoroacetaldehyde (CID 157341529) is tert-butyl N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]carbamate;N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]-2,2,2-trifluoroacetamide;deuterioethane;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for tert-butyl N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]carbamate;N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]-2,2,2-trifluoroacetamide;deuterioethane;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for tert-butyl N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]carbamate;N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]-2,2,2-trifluoroacetamide;deuterioethane;2,2,2-trifluoroacetaldehyde is CC(C)(C)OC(=O)NCC(=O)Nc1cccc(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)c1.O=C(CNC(=O)C(F)(F)F)Nc1cccc(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)c1.O=CC(F)(F)F.[2H]CC.

What is the InChIKey of tert-butyl N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]carbamate;N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]-2,2,2-trifluoroacetamide;deuterioethane;2,2,2-trifluoroacetaldehyde?

The InChIKey is BGLMGXNUDPUPQH-PBJKEDEQSA-N. The full InChI is InChI=1S/C25H25ClN6O3.C22H16ClF3N6O2.C2HF3O.C2H6/c1-25(2,3)35-24(34)29-14-21(33)30-15-7-6-8-16(11-15)31-23-28-13-19(26)22(32-23)18-12-27-20-10-5-4-9-17(18)20;23-16-10-29-21(32-19(16)15-9-27-17-7-2-1-6-14(15)17)31-13-5-3-4-12(8-13)30-18(33)11-28-20(34)22(24,25)26;3-2(4,5)1-6;1-2/h4-13,27H,14H2,1-3H3,(H,29,34)(H,30,33)(H,28,31,32);1-10,27H,11H2,(H,28,34)(H,30,33)(H,29,31,32);1H;1-2H3/i;;;1D.

What are the key properties of tert-butyl N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]carbamate;N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]-2,2,2-trifluoroacetamide;deuterioethane;2,2,2-trifluoroacetaldehyde?

tert-butyl N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]carbamate;N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]-2,2,2-trifluoroacetamide;deuterioethane;2,2,2-trifluoroacetaldehyde has a molecular weight of 1110.92 g/mol, XLogP of 11.90, 12 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]carbamate;N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]-2,2,2-trifluoroacetamide;deuterioethane;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 157341529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).