N-[4-methyl-3-[1-methyl-7-(3-morpholin-4-ylpropylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide

C29H32F3N7O3 — CID 127030484

About N-[4-methyl-3-[1-methyl-7-(3-morpholin-4-ylpropylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide

N-[4-methyl-3-[1-methyl-7-(3-morpholin-4-ylpropylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 127030484) has the molecular formula C29H32F3N7O3 and a molecular weight of 583.62 g/mol. Its IUPAC name is N-[4-methyl-3-[1-methyl-7-(3-morpholin-4-ylpropylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[4-methyl-3-[1-methyl-7-(3-morpholin-4-ylpropylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 127030484
• Molecular Formula: C29H32F3N7O3
• Molecular Weight: 583.62 g/mol
• Exact Mass: 583.25
• IUPAC Name: N-[4-methyl-3-[1-methyl-7-(3-morpholin-4-ylpropylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
• SMILES: Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(NCCCN3CCOCC3)nc2N(C)C1=O
• InChI: InChI=1S/C29H32F3N7O3/c1-19-7-8-23(35-26(40)20-5-3-6-22(15-20)29(30,31)32)16-24(19)39-18-21-17-34-27(36-25(21)37(2)28(39)41)33-9-4-10-38-11-13-42-14-12-38/h3,5-8,15-17H,4,9-14,18H2,1-2H3,(H,35,40)(H,33,34,36)
• InChIKey: FWVLVEFKMVXALX-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 102.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.62
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[1-methyl-7-(3-morpholin-4-ylpropylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[4-methyl-3-[1-methyl-7-(3-morpholin-4-ylpropylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 127030484) is N-[4-methyl-3-[1-methyl-7-(3-morpholin-4-ylpropylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[4-methyl-3-[1-methyl-7-(3-morpholin-4-ylpropylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[4-methyl-3-[1-methyl-7-(3-morpholin-4-ylpropylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(NCCCN3CCOCC3)nc2N(C)C1=O.

What is the InChIKey of N-[4-methyl-3-[1-methyl-7-(3-morpholin-4-ylpropylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide?

The InChIKey is FWVLVEFKMVXALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N7O3/c1-19-7-8-23(35-26(40)20-5-3-6-22(15-20)29(30,31)32)16-24(19)39-18-21-17-34-27(36-25(21)37(2)28(39)41)33-9-4-10-38-11-13-42-14-12-38/h3,5-8,15-17H,4,9-14,18H2,1-2H3,(H,35,40)(H,33,34,36).

What are the key properties of N-[4-methyl-3-[1-methyl-7-(3-morpholin-4-ylpropylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide?

N-[4-methyl-3-[1-methyl-7-(3-morpholin-4-ylpropylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 583.62 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-3-[1-methyl-7-(3-morpholin-4-ylpropylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 127030484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).