4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide;tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde

C59H65Cl2F3N12O5 — CID 160857456

About 4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide;tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde

4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide;tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde (PubChem CID 160857456) has the molecular formula C59H65Cl2F3N12O5 and a molecular weight of 1151.15 g/mol. Its IUPAC name is 4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide;tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: 4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide;tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde
• PubChem CID: 160857456
• Molecular Formula: C59H65Cl2F3N12O5
• Molecular Weight: 1151.15 g/mol
• Exact Mass: 1149.46
• IUPAC Name: 4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide;tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde
• SMILES: CC(C)(C)OC(=O)Nc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1.Nc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1.O=CC(F)(F)F.[2H]CC
• InChI: InChI=1S/C30H33ClN6O3.C25H25ClN6O.C2HF3O.C2H6/c1-30(2,3)40-29(39)36-19-13-11-18(12-14-19)27(38)34-20-7-6-8-21(15-20)35-28-33-17-24(31)26(37-28)23-16-32-25-10-5-4-9-22(23)25;26-21-14-29-25(32-23(21)20-13-28-22-7-2-1-6-19(20)22)31-18-5-3-4-17(12-18)30-24(33)15-8-10-16(27)11-9-15;3-2(4,5)1-6;1-2/h4-5,9-14,16-17,20-21,32H,6-8,15H2,1-3H3,(H,34,38)(H,36,39)(H,33,35,37);1-2,6-11,13-14,17-18,28H,3-5,12,27H2,(H,30,33)(H,29,31,32);1H;1-2H3/t20-,21+;17-,18+;;/m00../s1/i;;;1D
• InChIKey: SKAUMTGHBZHHLG-OKLDDVIGSA-N
• XLogP: 13.57
• TPSA: 246.82 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1151.15
LogP ≤ 5	13.57
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide;tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde (CID 160857456) is 4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide;tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde.

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

The canonical SMILES for 4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide;tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde is CC(C)(C)OC(=O)Nc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1.Nc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1.O=CC(F)(F)F.[2H]CC.

What is the InChIKey of 4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide;tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde?

The InChIKey is SKAUMTGHBZHHLG-OKLDDVIGSA-N. The full InChI is InChI=1S/C30H33ClN6O3.C25H25ClN6O.C2HF3O.C2H6/c1-30(2,3)40-29(39)36-19-13-11-18(12-14-19)27(38)34-20-7-6-8-21(15-20)35-28-33-17-24(31)26(37-28)23-16-32-25-10-5-4-9-22(23)25;26-21-14-29-25(32-23(21)20-13-28-22-7-2-1-6-19(20)22)31-18-5-3-4-17(12-18)30-24(33)15-8-10-16(27)11-9-15;3-2(4,5)1-6;1-2/h4-5,9-14,16-17,20-21,32H,6-8,15H2,1-3H3,(H,34,38)(H,36,39)(H,33,35,37);1-2,6-11,13-14,17-18,28H,3-5,12,27H2,(H,30,33)(H,29,31,32);1H;1-2H3/t20-,21+;17-,18+;;/m00../s1/i;;;1D.

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

4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide;tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde has a molecular weight of 1151.15 g/mol, XLogP of 13.57, 11 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide;tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 160857456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).