(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-[hydroxy-(4-methylpiperazin-1-yl)methyl]phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide

C29H30ClN5O3 — CID 144770821

About (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-[hydroxy-(4-methylpiperazin-1-yl)methyl]phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide

(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-[hydroxy-(4-methylpiperazin-1-yl)methyl]phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide (PubChem CID 144770821) has the molecular formula C29H30ClN5O3 and a molecular weight of 532.04 g/mol. Its IUPAC name is (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-[hydroxy-(4-methylpiperazin-1-yl)methyl]phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-[hydroxy-(4-methylpiperazin-1-yl)methyl]phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide
• PubChem CID: 144770821
• Molecular Formula: C29H30ClN5O3
• Molecular Weight: 532.04 g/mol
• Exact Mass: 531.20
• IUPAC Name: (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-[hydroxy-(4-methylpiperazin-1-yl)methyl]phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide
• SMILES: CN1CCN(C(O)c2ccc(-c3cc(Cl)c4oc(CNC(=O)/C=C/c5ccc(N)nc5)cc4c3)cc2)CC1
• InChI: InChI=1S/C29H30ClN5O3/c1-34-10-12-35(13-11-34)29(37)21-6-4-20(5-7-21)22-14-23-15-24(38-28(23)25(30)16-22)18-33-27(36)9-3-19-2-8-26(31)32-17-19/h2-9,14-17,29,37H,10-13,18H2,1H3,(H2,31,32)(H,33,36)/b9-3+
• InChIKey: SWBOXONOBPELSN-YCRREMRBSA-N
• XLogP: 4.30
• TPSA: 107.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.04
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-[hydroxy-(4-methylpiperazin-1-yl)methyl]phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide?

The IUPAC name of (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-[hydroxy-(4-methylpiperazin-1-yl)methyl]phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide (CID 144770821) is (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-[hydroxy-(4-methylpiperazin-1-yl)methyl]phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide.

What is the SMILES notation for (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-[hydroxy-(4-methylpiperazin-1-yl)methyl]phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide?

The canonical SMILES for (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-[hydroxy-(4-methylpiperazin-1-yl)methyl]phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide is CN1CCN(C(O)c2ccc(-c3cc(Cl)c4oc(CNC(=O)/C=C/c5ccc(N)nc5)cc4c3)cc2)CC1.

What is the InChIKey of (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-[hydroxy-(4-methylpiperazin-1-yl)methyl]phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide?

The InChIKey is SWBOXONOBPELSN-YCRREMRBSA-N. The full InChI is InChI=1S/C29H30ClN5O3/c1-34-10-12-35(13-11-34)29(37)21-6-4-20(5-7-21)22-14-23-15-24(38-28(23)25(30)16-22)18-33-27(36)9-3-19-2-8-26(31)32-17-19/h2-9,14-17,29,37H,10-13,18H2,1H3,(H2,31,32)(H,33,36)/b9-3+.

What are the key properties of (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-[hydroxy-(4-methylpiperazin-1-yl)methyl]phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide?

(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-[hydroxy-(4-methylpiperazin-1-yl)methyl]phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide has a molecular weight of 532.04 g/mol, XLogP of 4.30, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-[hydroxy-(4-methylpiperazin-1-yl)methyl]phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 144770821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).