(E)-3-[2-amino-4-methyl-6-[3-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-propan-2-ylprop-2-enamide

C29H33N7O2 — CID 90272927

About (E)-3-[2-amino-4-methyl-6-[3-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-propan-2-ylprop-2-enamide

(E)-3-[2-amino-4-methyl-6-[3-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-propan-2-ylprop-2-enamide (PubChem CID 90272927) has the molecular formula C29H33N7O2 and a molecular weight of 511.63 g/mol. Its IUPAC name is (E)-3-[2-amino-4-methyl-6-[3-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-propan-2-ylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[2-amino-4-methyl-6-[3-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-propan-2-ylprop-2-enamide
• PubChem CID: 90272927
• Molecular Formula: C29H33N7O2
• Molecular Weight: 511.63 g/mol
• Exact Mass: 511.27
• IUPAC Name: (E)-3-[2-amino-4-methyl-6-[3-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-propan-2-ylprop-2-enamide
• SMILES: Cc1nc(N)nc(NCCCc2nc3cccc(C)c3c(=O)n2-c2ccccc2)c1/C=C/C(=O)NC(C)C
• InChI: InChI=1S/C29H33N7O2/c1-18(2)32-25(37)16-15-22-20(4)33-29(30)35-27(22)31-17-9-14-24-34-23-13-8-10-19(3)26(23)28(38)36(24)21-11-6-5-7-12-21/h5-8,10-13,15-16,18H,9,14,17H2,1-4H3,(H,32,37)(H3,30,31,33,35)/b16-15+
• InChIKey: WFZQQPDXDMINCE-FOCLMDBBSA-N
• XLogP: 3.96
• TPSA: 127.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.63
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-amino-4-methyl-6-[3-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-propan-2-ylprop-2-enamide?

The IUPAC name of (E)-3-[2-amino-4-methyl-6-[3-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-propan-2-ylprop-2-enamide (CID 90272927) is (E)-3-[2-amino-4-methyl-6-[3-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-propan-2-ylprop-2-enamide.

What is the SMILES notation for (E)-3-[2-amino-4-methyl-6-[3-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-propan-2-ylprop-2-enamide?

The canonical SMILES for (E)-3-[2-amino-4-methyl-6-[3-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-propan-2-ylprop-2-enamide is Cc1nc(N)nc(NCCCc2nc3cccc(C)c3c(=O)n2-c2ccccc2)c1/C=C/C(=O)NC(C)C.

What is the InChIKey of (E)-3-[2-amino-4-methyl-6-[3-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-propan-2-ylprop-2-enamide?

The InChIKey is WFZQQPDXDMINCE-FOCLMDBBSA-N. The full InChI is InChI=1S/C29H33N7O2/c1-18(2)32-25(37)16-15-22-20(4)33-29(30)35-27(22)31-17-9-14-24-34-23-13-8-10-19(3)26(23)28(38)36(24)21-11-6-5-7-12-21/h5-8,10-13,15-16,18H,9,14,17H2,1-4H3,(H,32,37)(H3,30,31,33,35)/b16-15+.

What are the key properties of (E)-3-[2-amino-4-methyl-6-[3-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-propan-2-ylprop-2-enamide?

(E)-3-[2-amino-4-methyl-6-[3-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-propan-2-ylprop-2-enamide has a molecular weight of 511.63 g/mol, XLogP of 3.96, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2-amino-4-methyl-6-[3-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 90272927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).