2-[[6-[4-[2-(2-chlorophenyl)phenyl]-4-methoxypiperidine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]acetamide

C33H31ClN6O3 — CID 59128463

About 2-[[6-[4-[2-(2-chlorophenyl)phenyl]-4-methoxypiperidine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]acetamide

2-[[6-[4-[2-(2-chlorophenyl)phenyl]-4-methoxypiperidine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]acetamide (PubChem CID 59128463) has the molecular formula C33H31ClN6O3 and a molecular weight of 595.10 g/mol. Its IUPAC name is 2-[[6-[4-[2-(2-chlorophenyl)phenyl]-4-methoxypiperidine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]acetamide.

Molecular Properties

• Compound Name: 2-[[6-[4-[2-(2-chlorophenyl)phenyl]-4-methoxypiperidine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]acetamide
• PubChem CID: 59128463
• Molecular Formula: C33H31ClN6O3
• Molecular Weight: 595.10 g/mol
• Exact Mass: 594.21
• IUPAC Name: 2-[[6-[4-[2-(2-chlorophenyl)phenyl]-4-methoxypiperidine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]acetamide
• SMILES: COC1(c2ccccc2-c2ccccc2Cl)CCN(C(=O)c2cc3c(NCC(N)=O)nc(-c4ccccc4)nc3[nH]2)CC1
• InChI: InChI=1S/C33H31ClN6O3/c1-43-33(25-13-7-5-11-22(25)23-12-6-8-14-26(23)34)15-17-40(18-16-33)32(42)27-19-24-30(36-20-28(35)41)38-29(39-31(24)37-27)21-9-3-2-4-10-21/h2-14,19H,15-18,20H2,1H3,(H2,35,41)(H2,36,37,38,39)
• InChIKey: QISOPURAONKAEU-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 126.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.10
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[4-[2-(2-chlorophenyl)phenyl]-4-methoxypiperidine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]acetamide?

The IUPAC name of 2-[[6-[4-[2-(2-chlorophenyl)phenyl]-4-methoxypiperidine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]acetamide (CID 59128463) is 2-[[6-[4-[2-(2-chlorophenyl)phenyl]-4-methoxypiperidine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]acetamide.

What is the SMILES notation for 2-[[6-[4-[2-(2-chlorophenyl)phenyl]-4-methoxypiperidine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]acetamide?

The canonical SMILES for 2-[[6-[4-[2-(2-chlorophenyl)phenyl]-4-methoxypiperidine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]acetamide is COC1(c2ccccc2-c2ccccc2Cl)CCN(C(=O)c2cc3c(NCC(N)=O)nc(-c4ccccc4)nc3[nH]2)CC1.

What is the InChIKey of 2-[[6-[4-[2-(2-chlorophenyl)phenyl]-4-methoxypiperidine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]acetamide?

The InChIKey is QISOPURAONKAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClN6O3/c1-43-33(25-13-7-5-11-22(25)23-12-6-8-14-26(23)34)15-17-40(18-16-33)32(42)27-19-24-30(36-20-28(35)41)38-29(39-31(24)37-27)21-9-3-2-4-10-21/h2-14,19H,15-18,20H2,1H3,(H2,35,41)(H2,36,37,38,39).

What are the key properties of 2-[[6-[4-[2-(2-chlorophenyl)phenyl]-4-methoxypiperidine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]acetamide?

2-[[6-[4-[2-(2-chlorophenyl)phenyl]-4-methoxypiperidine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]acetamide has a molecular weight of 595.10 g/mol, XLogP of 5.62, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[4-[2-(2-chlorophenyl)phenyl]-4-methoxypiperidine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]acetamide is sourced from PubChem (CID 59128463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).