(E)-3-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-cyclopropylprop-2-enamide

C29H31N7O2 — CID 76900810

About (E)-3-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-cyclopropylprop-2-enamide

(E)-3-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-cyclopropylprop-2-enamide (PubChem CID 76900810) has the molecular formula C29H31N7O2 and a molecular weight of 509.61 g/mol. Its IUPAC name is (E)-3-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-cyclopropylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-cyclopropylprop-2-enamide
• PubChem CID: 76900810
• Molecular Formula: C29H31N7O2
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.25
• IUPAC Name: (E)-3-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-cyclopropylprop-2-enamide
• SMILES: CCC(Nc1nc(N)nc(C)c1/C=C/C(=O)NC1CC1)c1nc2cccc(C)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C29H31N7O2/c1-4-22(33-26-21(18(3)31-29(30)35-26)15-16-24(37)32-19-13-14-19)27-34-23-12-8-9-17(2)25(23)28(38)36(27)20-10-6-5-7-11-20/h5-12,15-16,19,22H,4,13-14H2,1-3H3,(H,32,37)(H3,30,31,33,35)/b16-15+
• InChIKey: DVCNZNHOMLWESB-FOCLMDBBSA-N
• XLogP: 4.23
• TPSA: 127.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-cyclopropylprop-2-enamide?

The IUPAC name of (E)-3-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-cyclopropylprop-2-enamide (CID 76900810) is (E)-3-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-cyclopropylprop-2-enamide.

What is the SMILES notation for (E)-3-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-cyclopropylprop-2-enamide?

The canonical SMILES for (E)-3-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-cyclopropylprop-2-enamide is CCC(Nc1nc(N)nc(C)c1/C=C/C(=O)NC1CC1)c1nc2cccc(C)c2c(=O)n1-c1ccccc1.

What is the InChIKey of (E)-3-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-cyclopropylprop-2-enamide?

The InChIKey is DVCNZNHOMLWESB-FOCLMDBBSA-N. The full InChI is InChI=1S/C29H31N7O2/c1-4-22(33-26-21(18(3)31-29(30)35-26)15-16-24(37)32-19-13-14-19)27-34-23-12-8-9-17(2)25(23)28(38)36(27)20-10-6-5-7-11-20/h5-12,15-16,19,22H,4,13-14H2,1-3H3,(H,32,37)(H3,30,31,33,35)/b16-15+.

What are the key properties of (E)-3-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-cyclopropylprop-2-enamide?

(E)-3-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-cyclopropylprop-2-enamide has a molecular weight of 509.61 g/mol, XLogP of 4.23, 8 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-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-cyclopropylprop-2-enamide is sourced from PubChem (CID 76900810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).