tert-butyl (2S)-2-[[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]carbamoyl]azetidine-1-carboxylate

C27H33ClN6O3 — CID 87192501

About tert-butyl (2S)-2-[[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]carbamoyl]azetidine-1-carboxylate

tert-butyl (2S)-2-[[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]carbamoyl]azetidine-1-carboxylate (PubChem CID 87192501) has the molecular formula C27H33ClN6O3 and a molecular weight of 525.05 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]carbamoyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]carbamoyl]azetidine-1-carboxylate
• PubChem CID: 87192501
• Molecular Formula: C27H33ClN6O3
• Molecular Weight: 525.05 g/mol
• Exact Mass: 524.23
• IUPAC Name: tert-butyl (2S)-2-[[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]carbamoyl]azetidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC[C@H]1C(=O)NC1CCC(Nc2cc(-c3c[nH]c4ncccc34)cc(Cl)n2)CC1
• InChI: InChI=1S/C27H33ClN6O3/c1-27(2,3)37-26(36)34-12-10-21(34)25(35)32-18-8-6-17(7-9-18)31-23-14-16(13-22(28)33-23)20-15-30-24-19(20)5-4-11-29-24/h4-5,11,13-15,17-18,21H,6-10,12H2,1-3H3,(H,29,30)(H,31,33)(H,32,35)/t17?,18?,21-/m0/s1
• InChIKey: GKBDTKOQMSRAEJ-NGICGMGXSA-N
• XLogP: 5.13
• TPSA: 112.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.05
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]carbamoyl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]carbamoyl]azetidine-1-carboxylate (CID 87192501) is tert-butyl (2S)-2-[[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]carbamoyl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]carbamoyl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]carbamoyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H]1C(=O)NC1CCC(Nc2cc(-c3c[nH]c4ncccc34)cc(Cl)n2)CC1.

What is the InChIKey of tert-butyl (2S)-2-[[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]carbamoyl]azetidine-1-carboxylate?

The InChIKey is GKBDTKOQMSRAEJ-NGICGMGXSA-N. The full InChI is InChI=1S/C27H33ClN6O3/c1-27(2,3)37-26(36)34-12-10-21(34)25(35)32-18-8-6-17(7-9-18)31-23-14-16(13-22(28)33-23)20-15-30-24-19(20)5-4-11-29-24/h4-5,11,13-15,17-18,21H,6-10,12H2,1-3H3,(H,29,30)(H,31,33)(H,32,35)/t17?,18?,21-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]carbamoyl]azetidine-1-carboxylate?

tert-butyl (2S)-2-[[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]carbamoyl]azetidine-1-carboxylate has a molecular weight of 525.05 g/mol, XLogP of 5.13, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]carbamoyl]azetidine-1-carboxylate is sourced from PubChem (CID 87192501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).