2-(4-chlorophenyl)-N-[5-[7-[3-[2-(2,2-dimethyldodecan-3-yloxy)propan-2-yl]oxetan-3-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide

C40H52ClN5O4 — CID 150292107

About 2-(4-chlorophenyl)-N-[5-[7-[3-[2-(2,2-dimethyldodecan-3-yloxy)propan-2-yl]oxetan-3-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide

2-(4-chlorophenyl)-N-[5-[7-[3-[2-(2,2-dimethyldodecan-3-yloxy)propan-2-yl]oxetan-3-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide (PubChem CID 150292107) has the molecular formula C40H52ClN5O4 and a molecular weight of 702.34 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[5-[7-[3-[2-(2,2-dimethyldodecan-3-yloxy)propan-2-yl]oxetan-3-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)-N-[5-[7-[3-[2-(2,2-dimethyldodecan-3-yloxy)propan-2-yl]oxetan-3-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide
• PubChem CID: 150292107
• Molecular Formula: C40H52ClN5O4
• Molecular Weight: 702.34 g/mol
• Exact Mass: 701.37
• IUPAC Name: 2-(4-chlorophenyl)-N-[5-[7-[3-[2-(2,2-dimethyldodecan-3-yloxy)propan-2-yl]oxetan-3-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide
• SMILES: CCCCCCCCCC(OC(C)(C)C1(n2cc(C(=O)c3cncc(NC(=O)Cc4ccc(Cl)cc4)c3)c3cncnc32)COC1)C(C)(C)C
• InChI: InChI=1S/C40H52ClN5O4/c1-7-8-9-10-11-12-13-14-34(38(2,3)4)50-39(5,6)40(25-49-26-40)46-24-33(32-23-43-27-44-37(32)46)36(48)29-20-31(22-42-21-29)45-35(47)19-28-15-17-30(41)18-16-28/h15-18,20-24,27,34H,7-14,19,25-26H2,1-6H3,(H,45,47)
• InChIKey: GHUOFIJVCOUUIY-UHFFFAOYSA-N
• XLogP: 8.97
• TPSA: 108.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.34
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[5-[7-[3-[2-(2,2-dimethyldodecan-3-yloxy)propan-2-yl]oxetan-3-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide?

The IUPAC name of 2-(4-chlorophenyl)-N-[5-[7-[3-[2-(2,2-dimethyldodecan-3-yloxy)propan-2-yl]oxetan-3-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide (CID 150292107) is 2-(4-chlorophenyl)-N-[5-[7-[3-[2-(2,2-dimethyldodecan-3-yloxy)propan-2-yl]oxetan-3-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide.

What is the SMILES notation for 2-(4-chlorophenyl)-N-[5-[7-[3-[2-(2,2-dimethyldodecan-3-yloxy)propan-2-yl]oxetan-3-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide?

The canonical SMILES for 2-(4-chlorophenyl)-N-[5-[7-[3-[2-(2,2-dimethyldodecan-3-yloxy)propan-2-yl]oxetan-3-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide is CCCCCCCCCC(OC(C)(C)C1(n2cc(C(=O)c3cncc(NC(=O)Cc4ccc(Cl)cc4)c3)c3cncnc32)COC1)C(C)(C)C.

What is the InChIKey of 2-(4-chlorophenyl)-N-[5-[7-[3-[2-(2,2-dimethyldodecan-3-yloxy)propan-2-yl]oxetan-3-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide?

The InChIKey is GHUOFIJVCOUUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52ClN5O4/c1-7-8-9-10-11-12-13-14-34(38(2,3)4)50-39(5,6)40(25-49-26-40)46-24-33(32-23-43-27-44-37(32)46)36(48)29-20-31(22-42-21-29)45-35(47)19-28-15-17-30(41)18-16-28/h15-18,20-24,27,34H,7-14,19,25-26H2,1-6H3,(H,45,47).

What are the key properties of 2-(4-chlorophenyl)-N-[5-[7-[3-[2-(2,2-dimethyldodecan-3-yloxy)propan-2-yl]oxetan-3-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide?

2-(4-chlorophenyl)-N-[5-[7-[3-[2-(2,2-dimethyldodecan-3-yloxy)propan-2-yl]oxetan-3-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide has a molecular weight of 702.34 g/mol, XLogP of 8.97, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)-N-[5-[7-[3-[2-(2,2-dimethyldodecan-3-yloxy)propan-2-yl]oxetan-3-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide is sourced from PubChem (CID 150292107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).