(Z)-2-amino-1-[5-amino-2,6-diethyl-4-[C-(4-fluorophenyl)-N-methylcarbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-4-methyliminobut-2-en-1-one

C23H32FN5O — CID 146491640

About (Z)-2-amino-1-[5-amino-2,6-diethyl-4-[C-(4-fluorophenyl)-N-methylcarbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-4-methyliminobut-2-en-1-one

(Z)-2-amino-1-[5-amino-2,6-diethyl-4-[C-(4-fluorophenyl)-N-methylcarbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-4-methyliminobut-2-en-1-one (PubChem CID 146491640) has the molecular formula C23H32FN5O and a molecular weight of 413.54 g/mol. Its IUPAC name is (Z)-2-amino-1-[5-amino-2,6-diethyl-4-[C-(4-fluorophenyl)-N-methylcarbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-4-methyliminobut-2-en-1-one.

Molecular Properties

• Compound Name: (Z)-2-amino-1-[5-amino-2,6-diethyl-4-[C-(4-fluorophenyl)-N-methylcarbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-4-methyliminobut-2-en-1-one
• PubChem CID: 146491640
• Molecular Formula: C23H32FN5O
• Molecular Weight: 413.54 g/mol
• Exact Mass: 413.26
• IUPAC Name: (Z)-2-amino-1-[5-amino-2,6-diethyl-4-[C-(4-fluorophenyl)-N-methylcarbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-4-methyliminobut-2-en-1-one
• SMILES: CCC1CC(/C(=N/C)c2ccc(F)cc2)=C(N)C(CC)N1C(=O)/C(N)=C(C)/C=N/C
• InChI: InChI=1S/C23H32FN5O/c1-6-17-12-18(22(28-5)15-8-10-16(24)11-9-15)21(26)19(7-2)29(17)23(30)20(25)14(3)13-27-4/h8-11,13,17,19H,6-7,12,25-26H2,1-5H3/b20-14-,27-13+,28-22+
• InChIKey: OVFBXHPAALTNML-XCNUNXIKSA-N
• XLogP: 3.18
• TPSA: 97.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.54
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-1-[5-amino-2,6-diethyl-4-[C-(4-fluorophenyl)-N-methylcarbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-4-methyliminobut-2-en-1-one?

The IUPAC name of (Z)-2-amino-1-[5-amino-2,6-diethyl-4-[C-(4-fluorophenyl)-N-methylcarbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-4-methyliminobut-2-en-1-one (CID 146491640) is (Z)-2-amino-1-[5-amino-2,6-diethyl-4-[C-(4-fluorophenyl)-N-methylcarbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-4-methyliminobut-2-en-1-one.

What is the SMILES notation for (Z)-2-amino-1-[5-amino-2,6-diethyl-4-[C-(4-fluorophenyl)-N-methylcarbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-4-methyliminobut-2-en-1-one?

The canonical SMILES for (Z)-2-amino-1-[5-amino-2,6-diethyl-4-[C-(4-fluorophenyl)-N-methylcarbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-4-methyliminobut-2-en-1-one is CCC1CC(/C(=N/C)c2ccc(F)cc2)=C(N)C(CC)N1C(=O)/C(N)=C(C)/C=N/C.

What is the InChIKey of (Z)-2-amino-1-[5-amino-2,6-diethyl-4-[C-(4-fluorophenyl)-N-methylcarbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-4-methyliminobut-2-en-1-one?

The InChIKey is OVFBXHPAALTNML-XCNUNXIKSA-N. The full InChI is InChI=1S/C23H32FN5O/c1-6-17-12-18(22(28-5)15-8-10-16(24)11-9-15)21(26)19(7-2)29(17)23(30)20(25)14(3)13-27-4/h8-11,13,17,19H,6-7,12,25-26H2,1-5H3/b20-14-,27-13+,28-22+.

What are the key properties of (Z)-2-amino-1-[5-amino-2,6-diethyl-4-[C-(4-fluorophenyl)-N-methylcarbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-4-methyliminobut-2-en-1-one?

(Z)-2-amino-1-[5-amino-2,6-diethyl-4-[C-(4-fluorophenyl)-N-methylcarbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-4-methyliminobut-2-en-1-one has a molecular weight of 413.54 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-amino-1-[5-amino-2,6-diethyl-4-[C-(4-fluorophenyl)-N-methylcarbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-4-methyliminobut-2-en-1-one is sourced from PubChem (CID 146491640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).