1-(3-aminophenyl)-2-[4-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]ethanone;tert-butyl N-[3-[2-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]acetyl]phenyl]carbamate;hydrochloride

C58H62Cl3N9O4 — CID 161056118

About 1-(3-aminophenyl)-2-[4-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]ethanone;tert-butyl N-[3-[2-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]acetyl]phenyl]carbamate;hydrochloride

1-(3-aminophenyl)-2-[4-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]ethanone;tert-butyl N-[3-[2-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]acetyl]phenyl]carbamate;hydrochloride (PubChem CID 161056118) has the molecular formula C58H62Cl3N9O4 and a molecular weight of 1055.55 g/mol. Its IUPAC name is 1-(3-aminophenyl)-2-[4-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]ethanone;tert-butyl N-[3-[2-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]acetyl]phenyl]carbamate;hydrochloride.

Molecular Properties

• Compound Name: 1-(3-aminophenyl)-2-[4-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]ethanone;tert-butyl N-[3-[2-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]acetyl]phenyl]carbamate;hydrochloride
• PubChem CID: 161056118
• Molecular Formula: C58H62Cl3N9O4
• Molecular Weight: 1055.55 g/mol
• Exact Mass: 1053.40
• IUPAC Name: 1-(3-aminophenyl)-2-[4-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]ethanone;tert-butyl N-[3-[2-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]acetyl]phenyl]carbamate;hydrochloride
• SMILES: CC(C)(C)OC(=O)Nc1cccc(C(=O)CC2CCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC2)c1.Cl.Nc1cccc(C(=O)CC2CCC(Nc3ncc(Cl)c(C4=CCc5ccccc54)n3)CC2)c1
• InChI: InChI=1S/C31H34ClN5O3.C27H27ClN4O.ClH/c1-31(2,3)40-30(39)36-22-8-6-7-20(16-22)27(38)15-19-11-13-21(14-12-19)35-29-34-18-25(32)28(37-29)24-17-33-26-10-5-4-9-23(24)26;28-24-16-30-27(32-26(24)23-13-10-18-4-1-2-7-22(18)23)31-21-11-8-17(9-12-21)14-25(33)19-5-3-6-20(29)15-19;/h4-10,16-19,21,33H,11-15H2,1-3H3,(H,36,39)(H,34,35,37);1-7,13,15-17,21H,8-12,14,29H2,(H,30,31,32);1H
• InChIKey: RWUUUXAEDHLYQZ-UHFFFAOYSA-N
• XLogP: 14.23
• TPSA: 189.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1055.55
LogP ≤ 5	14.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)-2-[4-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]ethanone;tert-butyl N-[3-[2-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]acetyl]phenyl]carbamate;hydrochloride?

The IUPAC name of 1-(3-aminophenyl)-2-[4-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]ethanone;tert-butyl N-[3-[2-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]acetyl]phenyl]carbamate;hydrochloride (CID 161056118) is 1-(3-aminophenyl)-2-[4-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]ethanone;tert-butyl N-[3-[2-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]acetyl]phenyl]carbamate;hydrochloride.

What is the SMILES notation for 1-(3-aminophenyl)-2-[4-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]ethanone;tert-butyl N-[3-[2-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]acetyl]phenyl]carbamate;hydrochloride?

The canonical SMILES for 1-(3-aminophenyl)-2-[4-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]ethanone;tert-butyl N-[3-[2-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]acetyl]phenyl]carbamate;hydrochloride is CC(C)(C)OC(=O)Nc1cccc(C(=O)CC2CCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC2)c1.Cl.Nc1cccc(C(=O)CC2CCC(Nc3ncc(Cl)c(C4=CCc5ccccc54)n3)CC2)c1.

What is the InChIKey of 1-(3-aminophenyl)-2-[4-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]ethanone;tert-butyl N-[3-[2-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]acetyl]phenyl]carbamate;hydrochloride?

The InChIKey is RWUUUXAEDHLYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN5O3.C27H27ClN4O.ClH/c1-31(2,3)40-30(39)36-22-8-6-7-20(16-22)27(38)15-19-11-13-21(14-12-19)35-29-34-18-25(32)28(37-29)24-17-33-26-10-5-4-9-23(24)26;28-24-16-30-27(32-26(24)23-13-10-18-4-1-2-7-22(18)23)31-21-11-8-17(9-12-21)14-25(33)19-5-3-6-20(29)15-19;/h4-10,16-19,21,33H,11-15H2,1-3H3,(H,36,39)(H,34,35,37);1-7,13,15-17,21H,8-12,14,29H2,(H,30,31,32);1H.

What are the key properties of 1-(3-aminophenyl)-2-[4-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]ethanone;tert-butyl N-[3-[2-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]acetyl]phenyl]carbamate;hydrochloride?

1-(3-aminophenyl)-2-[4-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]ethanone;tert-butyl N-[3-[2-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]acetyl]phenyl]carbamate;hydrochloride has a molecular weight of 1055.55 g/mol, XLogP of 14.23, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-aminophenyl)-2-[4-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]ethanone;tert-butyl N-[3-[2-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]acetyl]phenyl]carbamate;hydrochloride is sourced from PubChem (CID 161056118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).