N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methylanilino]-5-methyl-4-pyridinyl]amino]phenyl]prop-2-enamide

C28H32N6O2 — CID 129064146

About N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methylanilino]-5-methyl-4-pyridinyl]amino]phenyl]prop-2-enamide

N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methylanilino]-5-methyl-4-pyridinyl]amino]phenyl]prop-2-enamide (PubChem CID 129064146) has the molecular formula C28H32N6O2 and a molecular weight of 484.60 g/mol. Its IUPAC name is N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methylanilino]-5-methyl-4-pyridinyl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methylanilino]-5-methyl-4-pyridinyl]amino]phenyl]prop-2-enamide
• PubChem CID: 129064146
• Molecular Formula: C28H32N6O2
• Molecular Weight: 484.60 g/mol
• Exact Mass: 484.26
• IUPAC Name: N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methylanilino]-5-methyl-4-pyridinyl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(Nc2cc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3C)ncc2C)c1
• InChI: InChI=1S/C28H32N6O2/c1-5-28(36)31-23-8-6-7-22(16-23)30-26-17-27(29-18-20(26)3)32-25-10-9-24(15-19(25)2)34-13-11-33(12-14-34)21(4)35/h5-10,15-18H,1,11-14H2,2-4H3,(H,31,36)(H2,29,30,32)
• InChIKey: QMNUPMDDQBKVBE-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 89.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.60
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methylanilino]-5-methyl-4-pyridinyl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methylanilino]-5-methyl-4-pyridinyl]amino]phenyl]prop-2-enamide (CID 129064146) is N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methylanilino]-5-methyl-4-pyridinyl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methylanilino]-5-methyl-4-pyridinyl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methylanilino]-5-methyl-4-pyridinyl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2cc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3C)ncc2C)c1.

What is the InChIKey of N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methylanilino]-5-methyl-4-pyridinyl]amino]phenyl]prop-2-enamide?

The InChIKey is QMNUPMDDQBKVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O2/c1-5-28(36)31-23-8-6-7-22(16-23)30-26-17-27(29-18-20(26)3)32-25-10-9-24(15-19(25)2)34-13-11-33(12-14-34)21(4)35/h5-10,15-18H,1,11-14H2,2-4H3,(H,31,36)(H2,29,30,32).

What are the key properties of N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methylanilino]-5-methyl-4-pyridinyl]amino]phenyl]prop-2-enamide?

N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methylanilino]-5-methyl-4-pyridinyl]amino]phenyl]prop-2-enamide has a molecular weight of 484.60 g/mol, XLogP of 4.98, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methylanilino]-5-methyl-4-pyridinyl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 129064146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).