5-(3-diazenyl-5-iminopentan-2-yl)-N-[2-[2-[5-[3-ethyl-5-(methoxymethyl)-2-pyridinyl]cyclononyl]cyclopropyl]ethyl]pyrimidin-2-amine

C32H49N7O — CID 123283434

About 5-(3-diazenyl-5-iminopentan-2-yl)-N-[2-[2-[5-[3-ethyl-5-(methoxymethyl)-2-pyridinyl]cyclononyl]cyclopropyl]ethyl]pyrimidin-2-amine

5-(3-diazenyl-5-iminopentan-2-yl)-N-[2-[2-[5-[3-ethyl-5-(methoxymethyl)-2-pyridinyl]cyclononyl]cyclopropyl]ethyl]pyrimidin-2-amine (PubChem CID 123283434) has the molecular formula C32H49N7O and a molecular weight of 547.79 g/mol. Its IUPAC name is 5-(3-diazenyl-5-iminopentan-2-yl)-N-[2-[2-[5-[3-ethyl-5-(methoxymethyl)-2-pyridinyl]cyclononyl]cyclopropyl]ethyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-(3-diazenyl-5-iminopentan-2-yl)-N-[2-[2-[5-[3-ethyl-5-(methoxymethyl)-2-pyridinyl]cyclononyl]cyclopropyl]ethyl]pyrimidin-2-amine
• PubChem CID: 123283434
• Molecular Formula: C32H49N7O
• Molecular Weight: 547.79 g/mol
• Exact Mass: 547.40
• IUPAC Name: 5-(3-diazenyl-5-iminopentan-2-yl)-N-[2-[2-[5-[3-ethyl-5-(methoxymethyl)-2-pyridinyl]cyclononyl]cyclopropyl]ethyl]pyrimidin-2-amine
• SMILES: [H]/N=C/CC(/N=N/[H])C(C)c1cnc(NCCC2CC2C2CCCCC(c3ncc(COC)cc3CC)CCC2)nc1
• InChI: InChI=1S/C32H49N7O/c1-4-24-16-23(21-40-3)18-36-31(24)26-9-6-5-8-25(10-7-11-26)29-17-27(29)13-15-35-32-37-19-28(20-38-32)22(2)30(39-34)12-14-33/h14,16,18-20,22,25-27,29-30,33-34H,4-13,15,17,21H2,1-3H3,(H,35,37,38)/b33-14+,39-34+
• InChIKey: NVJCJZAPAVNEFK-CGNQRPCSSA-N
• XLogP: 7.71
• TPSA: 119.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.79
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(3-diazenyl-5-iminopentan-2-yl)-N-[2-[2-[5-[3-ethyl-5-(methoxymethyl)-2-pyridinyl]cyclononyl]cyclopropyl]ethyl]pyrimidin-2-amine?

The IUPAC name of 5-(3-diazenyl-5-iminopentan-2-yl)-N-[2-[2-[5-[3-ethyl-5-(methoxymethyl)-2-pyridinyl]cyclononyl]cyclopropyl]ethyl]pyrimidin-2-amine (CID 123283434) is 5-(3-diazenyl-5-iminopentan-2-yl)-N-[2-[2-[5-[3-ethyl-5-(methoxymethyl)-2-pyridinyl]cyclononyl]cyclopropyl]ethyl]pyrimidin-2-amine.

What is the SMILES notation for 5-(3-diazenyl-5-iminopentan-2-yl)-N-[2-[2-[5-[3-ethyl-5-(methoxymethyl)-2-pyridinyl]cyclononyl]cyclopropyl]ethyl]pyrimidin-2-amine?

The canonical SMILES for 5-(3-diazenyl-5-iminopentan-2-yl)-N-[2-[2-[5-[3-ethyl-5-(methoxymethyl)-2-pyridinyl]cyclononyl]cyclopropyl]ethyl]pyrimidin-2-amine is [H]/N=C/CC(/N=N/[H])C(C)c1cnc(NCCC2CC2C2CCCCC(c3ncc(COC)cc3CC)CCC2)nc1.

What is the InChIKey of 5-(3-diazenyl-5-iminopentan-2-yl)-N-[2-[2-[5-[3-ethyl-5-(methoxymethyl)-2-pyridinyl]cyclononyl]cyclopropyl]ethyl]pyrimidin-2-amine?

The InChIKey is NVJCJZAPAVNEFK-CGNQRPCSSA-N. The full InChI is InChI=1S/C32H49N7O/c1-4-24-16-23(21-40-3)18-36-31(24)26-9-6-5-8-25(10-7-11-26)29-17-27(29)13-15-35-32-37-19-28(20-38-32)22(2)30(39-34)12-14-33/h14,16,18-20,22,25-27,29-30,33-34H,4-13,15,17,21H2,1-3H3,(H,35,37,38)/b33-14+,39-34+.

What are the key properties of 5-(3-diazenyl-5-iminopentan-2-yl)-N-[2-[2-[5-[3-ethyl-5-(methoxymethyl)-2-pyridinyl]cyclononyl]cyclopropyl]ethyl]pyrimidin-2-amine?

5-(3-diazenyl-5-iminopentan-2-yl)-N-[2-[2-[5-[3-ethyl-5-(methoxymethyl)-2-pyridinyl]cyclononyl]cyclopropyl]ethyl]pyrimidin-2-amine has a molecular weight of 547.79 g/mol, XLogP of 7.71, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-diazenyl-5-iminopentan-2-yl)-N-[2-[2-[5-[3-ethyl-5-(methoxymethyl)-2-pyridinyl]cyclononyl]cyclopropyl]ethyl]pyrimidin-2-amine is sourced from PubChem (CID 123283434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).