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

C23H18ClN5O3 — CID 90683738

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

2-(3-chlorophenyl)-N-[5-[7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide (PubChem CID 90683738) has the molecular formula C23H18ClN5O3 and a molecular weight of 447.88 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-N-[5-[7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide.

Molecular Properties

• Compound Name: 2-(3-chlorophenyl)-N-[5-[7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide
• PubChem CID: 90683738
• Molecular Formula: C23H18ClN5O3
• Molecular Weight: 447.88 g/mol
• Exact Mass: 447.11
• IUPAC Name: 2-(3-chlorophenyl)-N-[5-[7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide
• SMILES: O=C(Cc1cccc(Cl)c1)Nc1cncc(C(=O)c2cn(C3COC3)c3ncncc23)c1
• InChI: InChI=1S/C23H18ClN5O3/c24-16-3-1-2-14(4-16)5-21(30)28-17-6-15(7-25-8-17)22(31)20-10-29(18-11-32-12-18)23-19(20)9-26-13-27-23/h1-4,6-10,13,18H,5,11-12H2,(H,28,30)
• InChIKey: BUPDYQAQUIPIFF-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 99.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.88
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-(3-chlorophenyl)-N-[5-[7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide (CID 90683738) is 2-(3-chlorophenyl)-N-[5-[7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide.

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

The canonical SMILES for 2-(3-chlorophenyl)-N-[5-[7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide is O=C(Cc1cccc(Cl)c1)Nc1cncc(C(=O)c2cn(C3COC3)c3ncncc23)c1.

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

The InChIKey is BUPDYQAQUIPIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN5O3/c24-16-3-1-2-14(4-16)5-21(30)28-17-6-15(7-25-8-17)22(31)20-10-29(18-11-32-12-18)23-19(20)9-26-13-27-23/h1-4,6-10,13,18H,5,11-12H2,(H,28,30).

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

2-(3-chlorophenyl)-N-[5-[7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide has a molecular weight of 447.88 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chlorophenyl)-N-[5-[7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide is sourced from PubChem (CID 90683738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).