N-[2-[amino-[5-cyano-4-[(4-nitrophenyl)methylamino]-2-pyridinyl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide

C28H31N9O3 — CID 175105769

About N-[2-[amino-[5-cyano-4-[(4-nitrophenyl)methylamino]-2-pyridinyl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide

N-[2-[amino-[5-cyano-4-[(4-nitrophenyl)methylamino]-2-pyridinyl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide (PubChem CID 175105769) has the molecular formula C28H31N9O3 and a molecular weight of 541.62 g/mol. Its IUPAC name is N-[2-[amino-[5-cyano-4-[(4-nitrophenyl)methylamino]-2-pyridinyl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[amino-[5-cyano-4-[(4-nitrophenyl)methylamino]-2-pyridinyl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
• PubChem CID: 175105769
• Molecular Formula: C28H31N9O3
• Molecular Weight: 541.62 g/mol
• Exact Mass: 541.25
• IUPAC Name: N-[2-[amino-[5-cyano-4-[(4-nitrophenyl)methylamino]-2-pyridinyl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(N2CCN(CC)CC2)ccc1N(N)c1cc(NCc2ccc([N+](=O)[O-])cc2)c(C#N)cn1
• InChI: InChI=1S/C28H31N9O3/c1-3-28(38)33-25-15-23(35-13-11-34(4-2)12-14-35)9-10-26(25)36(30)27-16-24(21(17-29)19-32-27)31-18-20-5-7-22(8-6-20)37(39)40/h3,5-10,15-16,19H,1,4,11-14,18,30H2,2H3,(H,31,32)(H,33,38)
• InChIKey: JPVHPEXORSPGGY-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 156.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.62
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[amino-[5-cyano-4-[(4-nitrophenyl)methylamino]-2-pyridinyl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?

The IUPAC name of N-[2-[amino-[5-cyano-4-[(4-nitrophenyl)methylamino]-2-pyridinyl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide (CID 175105769) is N-[2-[amino-[5-cyano-4-[(4-nitrophenyl)methylamino]-2-pyridinyl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[amino-[5-cyano-4-[(4-nitrophenyl)methylamino]-2-pyridinyl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[amino-[5-cyano-4-[(4-nitrophenyl)methylamino]-2-pyridinyl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(N2CCN(CC)CC2)ccc1N(N)c1cc(NCc2ccc([N+](=O)[O-])cc2)c(C#N)cn1.

What is the InChIKey of N-[2-[amino-[5-cyano-4-[(4-nitrophenyl)methylamino]-2-pyridinyl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?

The InChIKey is JPVHPEXORSPGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N9O3/c1-3-28(38)33-25-15-23(35-13-11-34(4-2)12-14-35)9-10-26(25)36(30)27-16-24(21(17-29)19-32-27)31-18-20-5-7-22(8-6-20)37(39)40/h3,5-10,15-16,19H,1,4,11-14,18,30H2,2H3,(H,31,32)(H,33,38).

What are the key properties of N-[2-[amino-[5-cyano-4-[(4-nitrophenyl)methylamino]-2-pyridinyl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?

N-[2-[amino-[5-cyano-4-[(4-nitrophenyl)methylamino]-2-pyridinyl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide has a molecular weight of 541.62 g/mol, XLogP of 3.75, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[amino-[5-cyano-4-[(4-nitrophenyl)methylamino]-2-pyridinyl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 175105769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).