(E)-1-[3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]-4-[[(1Z)-1-(methylideneamino)buta-1,3-dienyl]amino]but-2-en-1-one

C30H32N8O2 — CID 144509647

About (E)-1-[3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]-4-[[(1Z)-1-(methylideneamino)buta-1,3-dienyl]amino]but-2-en-1-one

(E)-1-[3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]-4-[[(1Z)-1-(methylideneamino)buta-1,3-dienyl]amino]but-2-en-1-one (PubChem CID 144509647) has the molecular formula C30H32N8O2 and a molecular weight of 536.64 g/mol. Its IUPAC name is (E)-1-[3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]-4-[[(1Z)-1-(methylideneamino)buta-1,3-dienyl]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-[[(1Z)-1-(methylideneamino)buta-1,3-dienyl]amino]but-2-en-1-one
• PubChem CID: 144509647
• Molecular Formula: C30H32N8O2
• Molecular Weight: 536.64 g/mol
• Exact Mass: 536.26
• IUPAC Name: (E)-1-[3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]-4-[[(1Z)-1-(methylideneamino)buta-1,3-dienyl]amino]but-2-en-1-one
• SMILES: [H]/N=C(\c1ccc(Oc2ccccc2)cc1)c1c(N)ncnc1NC1CCN(C(=O)/C=C/CN/C(=C/C=C)N=C)C1
• InChI: InChI=1S/C30H32N8O2/c1-3-8-25(33-2)34-17-7-11-26(39)38-18-16-22(19-38)37-30-27(29(32)35-20-36-30)28(31)21-12-14-24(15-13-21)40-23-9-5-4-6-10-23/h3-15,20,22,31,34H,1-2,16-19H2,(H3,32,35,36,37)/b11-7+,25-8+,31-28+
• InChIKey: DEXVCPXSPKZIBH-YSDDDAOHSA-N
• XLogP: 4.15
• TPSA: 141.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.64
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	4
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'}, {'alert_name': 'polyene', '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-[[(1Z)-1-(methylideneamino)buta-1,3-dienyl]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-[[(1Z)-1-(methylideneamino)buta-1,3-dienyl]amino]but-2-en-1-one (CID 144509647) is (E)-1-[3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]-4-[[(1Z)-1-(methylideneamino)buta-1,3-dienyl]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-[[(1Z)-1-(methylideneamino)buta-1,3-dienyl]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-[[(1Z)-1-(methylideneamino)buta-1,3-dienyl]amino]but-2-en-1-one is [H]/N=C(\c1ccc(Oc2ccccc2)cc1)c1c(N)ncnc1NC1CCN(C(=O)/C=C/CN/C(=C/C=C)N=C)C1.

What is the InChIKey of (E)-1-[3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]-4-[[(1Z)-1-(methylideneamino)buta-1,3-dienyl]amino]but-2-en-1-one?

The InChIKey is DEXVCPXSPKZIBH-YSDDDAOHSA-N. The full InChI is InChI=1S/C30H32N8O2/c1-3-8-25(33-2)34-17-7-11-26(39)38-18-16-22(19-38)37-30-27(29(32)35-20-36-30)28(31)21-12-14-24(15-13-21)40-23-9-5-4-6-10-23/h3-15,20,22,31,34H,1-2,16-19H2,(H3,32,35,36,37)/b11-7+,25-8+,31-28+.

What are the key properties of (E)-1-[3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]-4-[[(1Z)-1-(methylideneamino)buta-1,3-dienyl]amino]but-2-en-1-one?

(E)-1-[3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]-4-[[(1Z)-1-(methylideneamino)buta-1,3-dienyl]amino]but-2-en-1-one has a molecular weight of 536.64 g/mol, XLogP of 4.15, 12 rotatable bonds, 4 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-[[(1Z)-1-(methylideneamino)buta-1,3-dienyl]amino]but-2-en-1-one is sourced from PubChem (CID 144509647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).