N-[2-[[3-(2,6-difluoro-3-methoxy-5-methylphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide

C24H22F2N6O3 — CID 166655333

About N-[2-[[3-(2,6-difluoro-3-methoxy-5-methylphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide

N-[2-[[3-(2,6-difluoro-3-methoxy-5-methylphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide (PubChem CID 166655333) has the molecular formula C24H22F2N6O3 and a molecular weight of 480.48 g/mol. Its IUPAC name is N-[2-[[3-(2,6-difluoro-3-methoxy-5-methylphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[3-(2,6-difluoro-3-methoxy-5-methylphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 166655333
• Molecular Formula: C24H22F2N6O3
• Molecular Weight: 480.48 g/mol
• Exact Mass: 480.17
• IUPAC Name: N-[2-[[3-(2,6-difluoro-3-methoxy-5-methylphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccccc1Nc1ncc2c(n1)N(C)C(=O)N(c1c(F)c(C)cc(OC)c1F)C2
• InChI: InChI=1S/C24H22F2N6O3/c1-5-18(33)28-15-8-6-7-9-16(15)29-23-27-11-14-12-32(24(34)31(3)22(14)30-23)21-19(25)13(2)10-17(35-4)20(21)26/h5-11H,1,12H2,2-4H3,(H,28,33)(H,27,29,30)
• InChIKey: HNHGJUOLUAJCBT-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 99.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.48
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-(2,6-difluoro-3-methoxy-5-methylphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[[3-(2,6-difluoro-3-methoxy-5-methylphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide (CID 166655333) is N-[2-[[3-(2,6-difluoro-3-methoxy-5-methylphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[[3-(2,6-difluoro-3-methoxy-5-methylphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[[3-(2,6-difluoro-3-methoxy-5-methylphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1ccccc1Nc1ncc2c(n1)N(C)C(=O)N(c1c(F)c(C)cc(OC)c1F)C2.

What is the InChIKey of N-[2-[[3-(2,6-difluoro-3-methoxy-5-methylphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide?

The InChIKey is HNHGJUOLUAJCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N6O3/c1-5-18(33)28-15-8-6-7-9-16(15)29-23-27-11-14-12-32(24(34)31(3)22(14)30-23)21-19(25)13(2)10-17(35-4)20(21)26/h5-11H,1,12H2,2-4H3,(H,28,33)(H,27,29,30).

What are the key properties of N-[2-[[3-(2,6-difluoro-3-methoxy-5-methylphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide?

N-[2-[[3-(2,6-difluoro-3-methoxy-5-methylphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide has a molecular weight of 480.48 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[3-(2,6-difluoro-3-methoxy-5-methylphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 166655333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).