(4-aminophenyl)-[(1R,5S)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]methanone;(4-aminophenyl)-[(1R,5S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]methanone

C53H51Cl2N11O2 — CID 159512776

About (4-aminophenyl)-[(1R,5S)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]methanone;(4-aminophenyl)-[(1R,5S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]methanone

(4-aminophenyl)-[(1R,5S)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]methanone;(4-aminophenyl)-[(1R,5S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 159512776) has the molecular formula C53H51Cl2N11O2 and a molecular weight of 944.97 g/mol. Its IUPAC name is (4-aminophenyl)-[(1R,5S)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]methanone;(4-aminophenyl)-[(1R,5S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

• Compound Name: (4-aminophenyl)-[(1R,5S)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]methanone;(4-aminophenyl)-[(1R,5S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]methanone
• PubChem CID: 159512776
• Molecular Formula: C53H51Cl2N11O2
• Molecular Weight: 944.97 g/mol
• Exact Mass: 943.36
• IUPAC Name: (4-aminophenyl)-[(1R,5S)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]methanone;(4-aminophenyl)-[(1R,5S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]methanone
• SMILES: Nc1ccc(C(=O)N2[C@@H]3CC[C@H]2CC(Nc2ncc(Cl)c(-c4c[nH]c5ccccc45)n2)C3)cc1.Nc1ccc(C(=O)N2[C@@H]3CC[C@H]2CC(Nc2ncc(Cl)c(C4=CCc5ccccc54)n2)C3)cc1
• InChI: InChI=1S/C27H26ClN5O.C26H25ClN6O/c28-24-15-30-27(32-25(24)23-12-7-16-3-1-2-4-22(16)23)31-19-13-20-10-11-21(14-19)33(20)26(34)17-5-8-18(29)9-6-17;27-22-14-30-26(32-24(22)21-13-29-23-4-2-1-3-20(21)23)31-17-11-18-9-10-19(12-17)33(18)25(34)15-5-7-16(28)8-6-15/h1-6,8-9,12,15,19-21H,7,10-11,13-14,29H2,(H,30,31,32);1-8,13-14,17-19,29H,9-12,28H2,(H,30,31,32)/t19?,20-,21+;17?,18-,19+
• InChIKey: MAURYOJVUMXJST-OSRMPYCZSA-N
• XLogP: 10.06
• TPSA: 184.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	944.97
LogP ≤ 5	10.06
H-Bond Donors ≤ 5	5
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-aminophenyl)-[(1R,5S)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]methanone;(4-aminophenyl)-[(1R,5S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]methanone?

The IUPAC name of (4-aminophenyl)-[(1R,5S)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]methanone;(4-aminophenyl)-[(1R,5S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]methanone (CID 159512776) is (4-aminophenyl)-[(1R,5S)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]methanone;(4-aminophenyl)-[(1R,5S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]methanone.

What is the SMILES notation for (4-aminophenyl)-[(1R,5S)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]methanone;(4-aminophenyl)-[(1R,5S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]methanone?

The canonical SMILES for (4-aminophenyl)-[(1R,5S)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]methanone;(4-aminophenyl)-[(1R,5S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]methanone is Nc1ccc(C(=O)N2[C@@H]3CC[C@H]2CC(Nc2ncc(Cl)c(-c4c[nH]c5ccccc45)n2)C3)cc1.Nc1ccc(C(=O)N2[C@@H]3CC[C@H]2CC(Nc2ncc(Cl)c(C4=CCc5ccccc54)n2)C3)cc1.

What is the InChIKey of (4-aminophenyl)-[(1R,5S)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]methanone;(4-aminophenyl)-[(1R,5S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]methanone?

The InChIKey is MAURYOJVUMXJST-OSRMPYCZSA-N. The full InChI is InChI=1S/C27H26ClN5O.C26H25ClN6O/c28-24-15-30-27(32-25(24)23-12-7-16-3-1-2-4-22(16)23)31-19-13-20-10-11-21(14-19)33(20)26(34)17-5-8-18(29)9-6-17;27-22-14-30-26(32-24(22)21-13-29-23-4-2-1-3-20(21)23)31-17-11-18-9-10-19(12-17)33(18)25(34)15-5-7-16(28)8-6-15/h1-6,8-9,12,15,19-21H,7,10-11,13-14,29H2,(H,30,31,32);1-8,13-14,17-19,29H,9-12,28H2,(H,30,31,32)/t19?,20-,21+;17?,18-,19+.

What are the key properties of (4-aminophenyl)-[(1R,5S)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]methanone;(4-aminophenyl)-[(1R,5S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]methanone?

(4-aminophenyl)-[(1R,5S)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]methanone;(4-aminophenyl)-[(1R,5S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 944.97 g/mol, XLogP of 10.06, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4-aminophenyl)-[(1R,5S)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]methanone;(4-aminophenyl)-[(1R,5S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 159512776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).