1-[1-[6-[[[(2E)-2-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]ethyl]piperidine-4-carboxylic acid

C27H29N9O2 — CID 156666576

About 1-[1-[6-[[[(2E)-2-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]ethyl]piperidine-4-carboxylic acid

1-[1-[6-[[[(2E)-2-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]ethyl]piperidine-4-carboxylic acid (PubChem CID 156666576) has the molecular formula C27H29N9O2 and a molecular weight of 511.59 g/mol. Its IUPAC name is 1-[1-[6-[[[(2E)-2-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]ethyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[1-[6-[[[(2E)-2-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]ethyl]piperidine-4-carboxylic acid
• PubChem CID: 156666576
• Molecular Formula: C27H29N9O2
• Molecular Weight: 511.59 g/mol
• Exact Mass: 511.24
• IUPAC Name: 1-[1-[6-[[[(2E)-2-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]ethyl]piperidine-4-carboxylic acid
• SMILES: CC(c1cccc(C/N=C/C(=N\N)c2cc(-c3cccc(C#N)c3)nc(N)n2)n1)N1CCC(C(=O)O)CC1
• InChI: InChI=1S/C27H29N9O2/c1-17(36-10-8-19(9-11-36)26(37)38)22-7-3-6-21(32-22)15-31-16-25(35-30)24-13-23(33-27(29)34-24)20-5-2-4-18(12-20)14-28/h2-7,12-13,16-17,19H,8-11,15,30H2,1H3,(H,37,38)(H2,29,33,34)/b31-16+,35-25+
• InChIKey: LLVFMQOZMBTVTD-QRDJGDBBSA-N
• XLogP: 2.78
• TPSA: 179.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.59
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[6-[[[(2E)-2-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]ethyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[1-[6-[[[(2E)-2-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]ethyl]piperidine-4-carboxylic acid (CID 156666576) is 1-[1-[6-[[[(2E)-2-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]ethyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[1-[6-[[[(2E)-2-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]ethyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[1-[6-[[[(2E)-2-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]ethyl]piperidine-4-carboxylic acid is CC(c1cccc(C/N=C/C(=N\N)c2cc(-c3cccc(C#N)c3)nc(N)n2)n1)N1CCC(C(=O)O)CC1.

What is the InChIKey of 1-[1-[6-[[[(2E)-2-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]ethyl]piperidine-4-carboxylic acid?

The InChIKey is LLVFMQOZMBTVTD-QRDJGDBBSA-N. The full InChI is InChI=1S/C27H29N9O2/c1-17(36-10-8-19(9-11-36)26(37)38)22-7-3-6-21(32-22)15-31-16-25(35-30)24-13-23(33-27(29)34-24)20-5-2-4-18(12-20)14-28/h2-7,12-13,16-17,19H,8-11,15,30H2,1H3,(H,37,38)(H2,29,33,34)/b31-16+,35-25+.

What are the key properties of 1-[1-[6-[[[(2E)-2-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]ethyl]piperidine-4-carboxylic acid?

1-[1-[6-[[[(2E)-2-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]ethyl]piperidine-4-carboxylic acid has a molecular weight of 511.59 g/mol, XLogP of 2.78, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[6-[[[(2E)-2-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]ethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 156666576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).