1-(5-amino-4-hydrazinyl-3,6-dihydro-2H-pyridin-1-yl)-2-[5-[2-[[4-(3-chlorophenyl)cyclohex-3-en-1-yl]amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]ethanone

C25H28ClN9O2 — CID 146648255

About 1-(5-amino-4-hydrazinyl-3,6-dihydro-2H-pyridin-1-yl)-2-[5-[2-[[4-(3-chlorophenyl)cyclohex-3-en-1-yl]amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]ethanone

1-(5-amino-4-hydrazinyl-3,6-dihydro-2H-pyridin-1-yl)-2-[5-[2-[[4-(3-chlorophenyl)cyclohex-3-en-1-yl]amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]ethanone (PubChem CID 146648255) has the molecular formula C25H28ClN9O2 and a molecular weight of 522.01 g/mol. Its IUPAC name is 1-(5-amino-4-hydrazinyl-3,6-dihydro-2H-pyridin-1-yl)-2-[5-[2-[[4-(3-chlorophenyl)cyclohex-3-en-1-yl]amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-(5-amino-4-hydrazinyl-3,6-dihydro-2H-pyridin-1-yl)-2-[5-[2-[[4-(3-chlorophenyl)cyclohex-3-en-1-yl]amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]ethanone
• PubChem CID: 146648255
• Molecular Formula: C25H28ClN9O2
• Molecular Weight: 522.01 g/mol
• Exact Mass: 521.21
• IUPAC Name: 1-(5-amino-4-hydrazinyl-3,6-dihydro-2H-pyridin-1-yl)-2-[5-[2-[[4-(3-chlorophenyl)cyclohex-3-en-1-yl]amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]ethanone
• SMILES: NNC1=C(N)CN(C(=O)Cc2nnc(-c3cnc(NC4CC=C(c5cccc(Cl)c5)CC4)nc3)o2)CC1
• InChI: InChI=1S/C25H28ClN9O2/c26-18-3-1-2-16(10-18)15-4-6-19(7-5-15)31-25-29-12-17(13-30-25)24-34-33-22(37-24)11-23(36)35-9-8-21(32-28)20(27)14-35/h1-4,10,12-13,19,32H,5-9,11,14,27-28H2,(H,29,30,31)
• InChIKey: JBDHNECDPOGFNQ-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 161.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.01
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-4-hydrazinyl-3,6-dihydro-2H-pyridin-1-yl)-2-[5-[2-[[4-(3-chlorophenyl)cyclohex-3-en-1-yl]amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]ethanone?

The IUPAC name of 1-(5-amino-4-hydrazinyl-3,6-dihydro-2H-pyridin-1-yl)-2-[5-[2-[[4-(3-chlorophenyl)cyclohex-3-en-1-yl]amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]ethanone (CID 146648255) is 1-(5-amino-4-hydrazinyl-3,6-dihydro-2H-pyridin-1-yl)-2-[5-[2-[[4-(3-chlorophenyl)cyclohex-3-en-1-yl]amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]ethanone.

What is the SMILES notation for 1-(5-amino-4-hydrazinyl-3,6-dihydro-2H-pyridin-1-yl)-2-[5-[2-[[4-(3-chlorophenyl)cyclohex-3-en-1-yl]amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]ethanone?

The canonical SMILES for 1-(5-amino-4-hydrazinyl-3,6-dihydro-2H-pyridin-1-yl)-2-[5-[2-[[4-(3-chlorophenyl)cyclohex-3-en-1-yl]amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]ethanone is NNC1=C(N)CN(C(=O)Cc2nnc(-c3cnc(NC4CC=C(c5cccc(Cl)c5)CC4)nc3)o2)CC1.

What is the InChIKey of 1-(5-amino-4-hydrazinyl-3,6-dihydro-2H-pyridin-1-yl)-2-[5-[2-[[4-(3-chlorophenyl)cyclohex-3-en-1-yl]amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]ethanone?

The InChIKey is JBDHNECDPOGFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN9O2/c26-18-3-1-2-16(10-18)15-4-6-19(7-5-15)31-25-29-12-17(13-30-25)24-34-33-22(37-24)11-23(36)35-9-8-21(32-28)20(27)14-35/h1-4,10,12-13,19,32H,5-9,11,14,27-28H2,(H,29,30,31).

What are the key properties of 1-(5-amino-4-hydrazinyl-3,6-dihydro-2H-pyridin-1-yl)-2-[5-[2-[[4-(3-chlorophenyl)cyclohex-3-en-1-yl]amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]ethanone?

1-(5-amino-4-hydrazinyl-3,6-dihydro-2H-pyridin-1-yl)-2-[5-[2-[[4-(3-chlorophenyl)cyclohex-3-en-1-yl]amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]ethanone has a molecular weight of 522.01 g/mol, XLogP of 2.64, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-amino-4-hydrazinyl-3,6-dihydro-2H-pyridin-1-yl)-2-[5-[2-[[4-(3-chlorophenyl)cyclohex-3-en-1-yl]amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]ethanone is sourced from PubChem (CID 146648255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).