3-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-2-[(cyclopropylamino)methyl]prop-2-enal

C30H33N7O2 — CID 123196159

About 3-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-2-[(cyclopropylamino)methyl]prop-2-enal

3-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-2-[(cyclopropylamino)methyl]prop-2-enal (PubChem CID 123196159) has the molecular formula C30H33N7O2 and a molecular weight of 523.64 g/mol. Its IUPAC name is 3-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-2-[(cyclopropylamino)methyl]prop-2-enal.

Molecular Properties

• Compound Name: 3-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-2-[(cyclopropylamino)methyl]prop-2-enal
• PubChem CID: 123196159
• Molecular Formula: C30H33N7O2
• Molecular Weight: 523.64 g/mol
• Exact Mass: 523.27
• IUPAC Name: 3-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-2-[(cyclopropylamino)methyl]prop-2-enal
• SMILES: CCC(Nc1nc(N)nc(C)c1C=C(C=O)CNC1CC1)c1nc2cccc(C)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C30H33N7O2/c1-4-24(34-27-23(19(3)33-30(31)36-27)15-20(17-38)16-32-21-13-14-21)28-35-25-12-8-9-18(2)26(25)29(39)37(28)22-10-6-5-7-11-22/h5-12,15,17,21,24,32H,4,13-14,16H2,1-3H3,(H3,31,33,34,36)
• InChIKey: GNMJTYQDLISMCZ-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 127.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.64
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-2-[(cyclopropylamino)methyl]prop-2-enal?

The IUPAC name of 3-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-2-[(cyclopropylamino)methyl]prop-2-enal (CID 123196159) is 3-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-2-[(cyclopropylamino)methyl]prop-2-enal.

What is the SMILES notation for 3-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-2-[(cyclopropylamino)methyl]prop-2-enal?

The canonical SMILES for 3-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-2-[(cyclopropylamino)methyl]prop-2-enal is CCC(Nc1nc(N)nc(C)c1C=C(C=O)CNC1CC1)c1nc2cccc(C)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 3-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-2-[(cyclopropylamino)methyl]prop-2-enal?

The InChIKey is GNMJTYQDLISMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O2/c1-4-24(34-27-23(19(3)33-30(31)36-27)15-20(17-38)16-32-21-13-14-21)28-35-25-12-8-9-18(2)26(25)29(39)37(28)22-10-6-5-7-11-22/h5-12,15,17,21,24,32H,4,13-14,16H2,1-3H3,(H3,31,33,34,36).

What are the key properties of 3-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-2-[(cyclopropylamino)methyl]prop-2-enal?

3-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-2-[(cyclopropylamino)methyl]prop-2-enal has a molecular weight of 523.64 g/mol, XLogP of 4.27, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-2-[(cyclopropylamino)methyl]prop-2-enal is sourced from PubChem (CID 123196159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).