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

C28H31N9O3 — CID 175105769

IUPACN-[2-[amino-[5-cyano-4-[(4-nitrophenyl)methylamino]-2-pyridinyl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(N2CCN(CC)CC2)ccc1N(N)c1cc(NCc2ccc([N+](=O)[O-])cc2)c(C#N)cn1
InChIInChI=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)
InChIKeyJPVHPEXORSPGGY-UHFFFAOYSA-N
MW541.62 g/mol
LogP3.75
Rot. Bonds10

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 NameN-[2-[amino-[5-cyano-4-[(4-nitrophenyl)methylamino]-2-pyridinyl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
PubChem CID175105769
Molecular FormulaC28H31N9O3
Molecular Weight541.62 g/mol
Exact Mass541.25
IUPAC NameN-[2-[amino-[5-cyano-4-[(4-nitrophenyl)methylamino]-2-pyridinyl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(N2CCN(CC)CC2)ccc1N(N)c1cc(NCc2ccc([N+](=O)[O-])cc2)c(C#N)cn1
InChIInChI=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)
InChIKeyJPVHPEXORSPGGY-UHFFFAOYSA-N
XLogP3.75
TPSA156.69 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.62
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).