(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[5-(piperazine-1-carbonyl)pyrimidin-2-yl]-1-benzofuran-2-yl]pent-1-en-3-one

C27H25ClN6O3 — CID 158081728

About (E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[5-(piperazine-1-carbonyl)pyrimidin-2-yl]-1-benzofuran-2-yl]pent-1-en-3-one

(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[5-(piperazine-1-carbonyl)pyrimidin-2-yl]-1-benzofuran-2-yl]pent-1-en-3-one (PubChem CID 158081728) has the molecular formula C27H25ClN6O3 and a molecular weight of 516.99 g/mol. Its IUPAC name is (E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[5-(piperazine-1-carbonyl)pyrimidin-2-yl]-1-benzofuran-2-yl]pent-1-en-3-one.

Molecular Properties

• Compound Name: (E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[5-(piperazine-1-carbonyl)pyrimidin-2-yl]-1-benzofuran-2-yl]pent-1-en-3-one
• PubChem CID: 158081728
• Molecular Formula: C27H25ClN6O3
• Molecular Weight: 516.99 g/mol
• Exact Mass: 516.17
• IUPAC Name: (E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[5-(piperazine-1-carbonyl)pyrimidin-2-yl]-1-benzofuran-2-yl]pent-1-en-3-one
• SMILES: Nc1ccc(/C=C/C(=O)CCc2cc3cc(-c4ncc(C(=O)N5CCNCC5)cn4)cc(Cl)c3o2)cn1
• InChI: InChI=1S/C27H25ClN6O3/c28-23-13-19(26-32-15-20(16-33-26)27(36)34-9-7-30-8-10-34)11-18-12-22(37-25(18)23)5-4-21(35)3-1-17-2-6-24(29)31-14-17/h1-3,6,11-16,30H,4-5,7-10H2,(H2,29,31)/b3-1+
• InChIKey: YNVFXBAGRFCCCB-HNQUOIGGSA-N
• XLogP: 3.78
• TPSA: 127.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.99
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[5-(piperazine-1-carbonyl)pyrimidin-2-yl]-1-benzofuran-2-yl]pent-1-en-3-one?

The IUPAC name of (E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[5-(piperazine-1-carbonyl)pyrimidin-2-yl]-1-benzofuran-2-yl]pent-1-en-3-one (CID 158081728) is (E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[5-(piperazine-1-carbonyl)pyrimidin-2-yl]-1-benzofuran-2-yl]pent-1-en-3-one.

What is the SMILES notation for (E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[5-(piperazine-1-carbonyl)pyrimidin-2-yl]-1-benzofuran-2-yl]pent-1-en-3-one?

The canonical SMILES for (E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[5-(piperazine-1-carbonyl)pyrimidin-2-yl]-1-benzofuran-2-yl]pent-1-en-3-one is Nc1ccc(/C=C/C(=O)CCc2cc3cc(-c4ncc(C(=O)N5CCNCC5)cn4)cc(Cl)c3o2)cn1.

What is the InChIKey of (E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[5-(piperazine-1-carbonyl)pyrimidin-2-yl]-1-benzofuran-2-yl]pent-1-en-3-one?

The InChIKey is YNVFXBAGRFCCCB-HNQUOIGGSA-N. The full InChI is InChI=1S/C27H25ClN6O3/c28-23-13-19(26-32-15-20(16-33-26)27(36)34-9-7-30-8-10-34)11-18-12-22(37-25(18)23)5-4-21(35)3-1-17-2-6-24(29)31-14-17/h1-3,6,11-16,30H,4-5,7-10H2,(H2,29,31)/b3-1+.

What are the key properties of (E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[5-(piperazine-1-carbonyl)pyrimidin-2-yl]-1-benzofuran-2-yl]pent-1-en-3-one?

(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[5-(piperazine-1-carbonyl)pyrimidin-2-yl]-1-benzofuran-2-yl]pent-1-en-3-one has a molecular weight of 516.99 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[5-(piperazine-1-carbonyl)pyrimidin-2-yl]-1-benzofuran-2-yl]pent-1-en-3-one is sourced from PubChem (CID 158081728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).