4-amino-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]benzamide;N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide

C53H48Cl2F5N11O3 — CID 159909882

About 4-amino-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]benzamide;N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide

4-amino-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]benzamide;N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide (PubChem CID 159909882) has the molecular formula C53H48Cl2F5N11O3 and a molecular weight of 1052.94 g/mol. Its IUPAC name is 4-amino-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]benzamide;N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide.

Molecular Properties

• Compound Name: 4-amino-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]benzamide;N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide
• PubChem CID: 159909882
• Molecular Formula: C53H48Cl2F5N11O3
• Molecular Weight: 1052.94 g/mol
• Exact Mass: 1051.32
• IUPAC Name: 4-amino-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]benzamide;N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide
• SMILES: Nc1ccc(C(=O)NC2CC(F)CC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1.O=C(NC1CC(F)CC(Nc2ncc(Cl)c(C3=CCc4ccccc43)n2)C1)c1ccc(NC(=O)C(F)(F)F)cc1
• InChI: InChI=1S/C28H24ClF4N5O2.C25H24ClFN6O/c29-23-14-34-27(38-24(23)22-10-7-15-3-1-2-4-21(15)22)37-20-12-17(30)11-19(13-20)35-25(39)16-5-8-18(9-6-16)36-26(40)28(31,32)33;26-21-13-30-25(33-23(21)20-12-29-22-4-2-1-3-19(20)22)32-18-10-15(27)9-17(11-18)31-24(34)14-5-7-16(28)8-6-14/h1-6,8-10,14,17,19-20H,7,11-13H2,(H,35,39)(H,36,40)(H,34,37,38);1-8,12-13,15,17-18,29H,9-11,28H2,(H,31,34)(H,30,32,33)
• InChIKey: NXBADRTZMQCHBG-UHFFFAOYSA-N
• XLogP: 10.68
• TPSA: 204.73 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1052.94
LogP ≤ 5	10.68
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]benzamide;N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide?

The IUPAC name of 4-amino-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]benzamide;N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide (CID 159909882) is 4-amino-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]benzamide;N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide.

What is the SMILES notation for 4-amino-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]benzamide;N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide?

The canonical SMILES for 4-amino-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]benzamide;N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide is Nc1ccc(C(=O)NC2CC(F)CC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1.O=C(NC1CC(F)CC(Nc2ncc(Cl)c(C3=CCc4ccccc43)n2)C1)c1ccc(NC(=O)C(F)(F)F)cc1.

What is the InChIKey of 4-amino-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]benzamide;N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide?

The InChIKey is NXBADRTZMQCHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF4N5O2.C25H24ClFN6O/c29-23-14-34-27(38-24(23)22-10-7-15-3-1-2-4-21(15)22)37-20-12-17(30)11-19(13-20)35-25(39)16-5-8-18(9-6-16)36-26(40)28(31,32)33;26-21-13-30-25(33-23(21)20-12-29-22-4-2-1-3-19(20)22)32-18-10-15(27)9-17(11-18)31-24(34)14-5-7-16(28)8-6-14/h1-6,8-10,14,17,19-20H,7,11-13H2,(H,35,39)(H,36,40)(H,34,37,38);1-8,12-13,15,17-18,29H,9-11,28H2,(H,31,34)(H,30,32,33).

What are the key properties of 4-amino-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]benzamide;N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide?

4-amino-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]benzamide;N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide has a molecular weight of 1052.94 g/mol, XLogP of 10.68, 11 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]benzamide;N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide is sourced from PubChem (CID 159909882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).