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

C31H37N7O3 — CID 144509527

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

(E)-1-[3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]-4-[methyl(oxan-4-yl)amino]but-2-en-1-one (PubChem CID 144509527) has the molecular formula C31H37N7O3 and a molecular weight of 555.68 g/mol. Its IUPAC name is (E)-1-[3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]-4-[methyl(oxan-4-yl)amino]but-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]-4-[methyl(oxan-4-yl)amino]but-2-en-1-one
• PubChem CID: 144509527
• Molecular Formula: C31H37N7O3
• Molecular Weight: 555.68 g/mol
• Exact Mass: 555.30
• IUPAC Name: (E)-1-[3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]-4-[methyl(oxan-4-yl)amino]but-2-en-1-one
• SMILES: [H]/N=C(\c1ccc(Oc2ccccc2)cc1)c1c(N)ncnc1NC1CCN(C(=O)/C=C/CN(C)C2CCOCC2)C1
• InChI: InChI=1S/C31H37N7O3/c1-37(24-14-18-40-19-15-24)16-5-8-27(39)38-17-13-23(20-38)36-31-28(30(33)34-21-35-31)29(32)22-9-11-26(12-10-22)41-25-6-3-2-4-7-25/h2-12,21,23-24,32H,13-20H2,1H3,(H3,33,34,35,36)/b8-5+,32-29+
• InChIKey: DZXIWTKPBBHSGS-MDKJVYINSA-N
• XLogP: 3.95
• TPSA: 129.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.68
LogP ≤ 5	3.95
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]pyrrolidin-1-yl]-4-[methyl(oxan-4-yl)amino]but-2-en-1-one?

The IUPAC name of (E)-1-[3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]-4-[methyl(oxan-4-yl)amino]but-2-en-1-one (CID 144509527) is (E)-1-[3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]-4-[methyl(oxan-4-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]pyrrolidin-1-yl]-4-[methyl(oxan-4-yl)amino]but-2-en-1-one?

The canonical SMILES for (E)-1-[3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]-4-[methyl(oxan-4-yl)amino]but-2-en-1-one is [H]/N=C(\c1ccc(Oc2ccccc2)cc1)c1c(N)ncnc1NC1CCN(C(=O)/C=C/CN(C)C2CCOCC2)C1.

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

The InChIKey is DZXIWTKPBBHSGS-MDKJVYINSA-N. The full InChI is InChI=1S/C31H37N7O3/c1-37(24-14-18-40-19-15-24)16-5-8-27(39)38-17-13-23(20-38)36-31-28(30(33)34-21-35-31)29(32)22-9-11-26(12-10-22)41-25-6-3-2-4-7-25/h2-12,21,23-24,32H,13-20H2,1H3,(H3,33,34,35,36)/b8-5+,32-29+.

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

(E)-1-[3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]-4-[methyl(oxan-4-yl)amino]but-2-en-1-one has a molecular weight of 555.68 g/mol, XLogP of 3.95, 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]pyrrolidin-1-yl]-4-[methyl(oxan-4-yl)amino]but-2-en-1-one is sourced from PubChem (CID 144509527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).