(E)-1-[3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]-4-[methyl(oxetan-3-yl)amino]but-2-en-1-one

C30H35N7O3 — CID 144509700

About (E)-1-[3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]-4-[methyl(oxetan-3-yl)amino]but-2-en-1-one

(E)-1-[3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]-4-[methyl(oxetan-3-yl)amino]but-2-en-1-one (PubChem CID 144509700) has the molecular formula C30H35N7O3 and a molecular weight of 541.66 g/mol. Its IUPAC name is (E)-1-[3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]-4-[methyl(oxetan-3-yl)amino]but-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]-4-[methyl(oxetan-3-yl)amino]but-2-en-1-one
• PubChem CID: 144509700
• Molecular Formula: C30H35N7O3
• Molecular Weight: 541.66 g/mol
• Exact Mass: 541.28
• IUPAC Name: (E)-1-[3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]-4-[methyl(oxetan-3-yl)amino]but-2-en-1-one
• SMILES: [H]/N=C(\c1ccc(Oc2ccccc2)cc1)c1c(N)ncnc1NC1CCCN(C(=O)/C=C/CN(C)C2COC2)C1
• InChI: InChI=1S/C30H35N7O3/c1-36(23-18-39-19-23)15-6-10-26(38)37-16-5-7-22(17-37)35-30-27(29(32)33-20-34-30)28(31)21-11-13-25(14-12-21)40-24-8-3-2-4-9-24/h2-4,6,8-14,20,22-23,31H,5,7,15-19H2,1H3,(H3,32,33,34,35)/b10-6+,31-28+
• InChIKey: HGPKRYSCPWMSPA-HKIYKRRZSA-N
• XLogP: 3.56
• TPSA: 129.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.66
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]-4-[methyl(oxetan-3-yl)amino]but-2-en-1-one?

The IUPAC name of (E)-1-[3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]-4-[methyl(oxetan-3-yl)amino]but-2-en-1-one (CID 144509700) is (E)-1-[3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]-4-[methyl(oxetan-3-yl)amino]but-2-en-1-one.

What is the SMILES notation for (E)-1-[3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]-4-[methyl(oxetan-3-yl)amino]but-2-en-1-one?

The canonical SMILES for (E)-1-[3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]-4-[methyl(oxetan-3-yl)amino]but-2-en-1-one is [H]/N=C(\c1ccc(Oc2ccccc2)cc1)c1c(N)ncnc1NC1CCCN(C(=O)/C=C/CN(C)C2COC2)C1.

What is the InChIKey of (E)-1-[3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]-4-[methyl(oxetan-3-yl)amino]but-2-en-1-one?

The InChIKey is HGPKRYSCPWMSPA-HKIYKRRZSA-N. The full InChI is InChI=1S/C30H35N7O3/c1-36(23-18-39-19-23)15-6-10-26(38)37-16-5-7-22(17-37)35-30-27(29(32)33-20-34-30)28(31)21-11-13-25(14-12-21)40-24-8-3-2-4-9-24/h2-4,6,8-14,20,22-23,31H,5,7,15-19H2,1H3,(H3,32,33,34,35)/b10-6+,31-28+.

What are the key properties of (E)-1-[3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]-4-[methyl(oxetan-3-yl)amino]but-2-en-1-one?

(E)-1-[3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]-4-[methyl(oxetan-3-yl)amino]but-2-en-1-one has a molecular weight of 541.66 g/mol, XLogP of 3.56, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]-4-[methyl(oxetan-3-yl)amino]but-2-en-1-one is sourced from PubChem (CID 144509700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).