N-[2-[2-[5-cyano-4-[(3-methoxy-2-pyridinyl)amino]-2-pyridinyl]hydrazinyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide

C27H31N9O2 — CID 175097594

About N-[2-[2-[5-cyano-4-[(3-methoxy-2-pyridinyl)amino]-2-pyridinyl]hydrazinyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide

N-[2-[2-[5-cyano-4-[(3-methoxy-2-pyridinyl)amino]-2-pyridinyl]hydrazinyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide (PubChem CID 175097594) has the molecular formula C27H31N9O2 and a molecular weight of 513.61 g/mol. Its IUPAC name is N-[2-[2-[5-cyano-4-[(3-methoxy-2-pyridinyl)amino]-2-pyridinyl]hydrazinyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-[5-cyano-4-[(3-methoxy-2-pyridinyl)amino]-2-pyridinyl]hydrazinyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
• PubChem CID: 175097594
• Molecular Formula: C27H31N9O2
• Molecular Weight: 513.61 g/mol
• Exact Mass: 513.26
• IUPAC Name: N-[2-[2-[5-cyano-4-[(3-methoxy-2-pyridinyl)amino]-2-pyridinyl]hydrazinyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(N2CCN(CC)CC2)ccc1NNc1cc(Nc2ncccc2OC)c(C#N)cn1
• InChI: InChI=1S/C27H31N9O2/c1-4-26(37)31-23-15-20(36-13-11-35(5-2)12-14-36)8-9-21(23)33-34-25-16-22(19(17-28)18-30-25)32-27-24(38-3)7-6-10-29-27/h4,6-10,15-16,18,33H,1,5,11-14H2,2-3H3,(H,31,37)(H2,29,30,32,34)
• InChIKey: WVAKUZAPDARCJO-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 130.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.61
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[5-cyano-4-[(3-methoxy-2-pyridinyl)amino]-2-pyridinyl]hydrazinyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-[5-cyano-4-[(3-methoxy-2-pyridinyl)amino]-2-pyridinyl]hydrazinyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide (CID 175097594) is N-[2-[2-[5-cyano-4-[(3-methoxy-2-pyridinyl)amino]-2-pyridinyl]hydrazinyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[2-[5-cyano-4-[(3-methoxy-2-pyridinyl)amino]-2-pyridinyl]hydrazinyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-[5-cyano-4-[(3-methoxy-2-pyridinyl)amino]-2-pyridinyl]hydrazinyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(N2CCN(CC)CC2)ccc1NNc1cc(Nc2ncccc2OC)c(C#N)cn1.

What is the InChIKey of N-[2-[2-[5-cyano-4-[(3-methoxy-2-pyridinyl)amino]-2-pyridinyl]hydrazinyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?

The InChIKey is WVAKUZAPDARCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N9O2/c1-4-26(37)31-23-15-20(36-13-11-35(5-2)12-14-36)8-9-21(23)33-34-25-16-22(19(17-28)18-30-25)32-27-24(38-3)7-6-10-29-27/h4,6-10,15-16,18,33H,1,5,11-14H2,2-3H3,(H,31,37)(H2,29,30,32,34).

What are the key properties of N-[2-[2-[5-cyano-4-[(3-methoxy-2-pyridinyl)amino]-2-pyridinyl]hydrazinyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?

N-[2-[2-[5-cyano-4-[(3-methoxy-2-pyridinyl)amino]-2-pyridinyl]hydrazinyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide has a molecular weight of 513.61 g/mol, XLogP of 3.81, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[5-cyano-4-[(3-methoxy-2-pyridinyl)amino]-2-pyridinyl]hydrazinyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 175097594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).