N-[3-[3-cyclopropyl-7-[[4-(2-methoxyethyl)-1,3-oxazol-2-yl]amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide

C24H25N7O4 — CID 90228804

About N-[3-[3-cyclopropyl-7-[[4-(2-methoxyethyl)-1,3-oxazol-2-yl]amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide

N-[3-[3-cyclopropyl-7-[[4-(2-methoxyethyl)-1,3-oxazol-2-yl]amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide (PubChem CID 90228804) has the molecular formula C24H25N7O4 and a molecular weight of 475.51 g/mol. Its IUPAC name is N-[3-[3-cyclopropyl-7-[[4-(2-methoxyethyl)-1,3-oxazol-2-yl]amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[3-cyclopropyl-7-[[4-(2-methoxyethyl)-1,3-oxazol-2-yl]amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
• PubChem CID: 90228804
• Molecular Formula: C24H25N7O4
• Molecular Weight: 475.51 g/mol
• Exact Mass: 475.20
• IUPAC Name: N-[3-[3-cyclopropyl-7-[[4-(2-methoxyethyl)-1,3-oxazol-2-yl]amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(N2C(=O)N(C3CC3)Cc3cnc(Nc4nc(CCOC)co4)nc32)c1
• InChI: InChI=1S/C24H25N7O4/c1-3-20(32)26-16-5-4-6-19(11-16)31-21-15(13-30(24(31)33)18-7-8-18)12-25-22(28-21)29-23-27-17(14-35-23)9-10-34-2/h3-6,11-12,14,18H,1,7-10,13H2,2H3,(H,26,32)(H,25,27,28,29)
• InChIKey: PSOZUGJSXDKSDL-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 125.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.51
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
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 N-[3-[3-cyclopropyl-7-[[4-(2-methoxyethyl)-1,3-oxazol-2-yl]amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[3-cyclopropyl-7-[[4-(2-methoxyethyl)-1,3-oxazol-2-yl]amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide (CID 90228804) is N-[3-[3-cyclopropyl-7-[[4-(2-methoxyethyl)-1,3-oxazol-2-yl]amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[3-cyclopropyl-7-[[4-(2-methoxyethyl)-1,3-oxazol-2-yl]amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[3-cyclopropyl-7-[[4-(2-methoxyethyl)-1,3-oxazol-2-yl]amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(N2C(=O)N(C3CC3)Cc3cnc(Nc4nc(CCOC)co4)nc32)c1.

What is the InChIKey of N-[3-[3-cyclopropyl-7-[[4-(2-methoxyethyl)-1,3-oxazol-2-yl]amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide?

The InChIKey is PSOZUGJSXDKSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O4/c1-3-20(32)26-16-5-4-6-19(11-16)31-21-15(13-30(24(31)33)18-7-8-18)12-25-22(28-21)29-23-27-17(14-35-23)9-10-34-2/h3-6,11-12,14,18H,1,7-10,13H2,2H3,(H,26,32)(H,25,27,28,29).

What are the key properties of N-[3-[3-cyclopropyl-7-[[4-(2-methoxyethyl)-1,3-oxazol-2-yl]amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide?

N-[3-[3-cyclopropyl-7-[[4-(2-methoxyethyl)-1,3-oxazol-2-yl]amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide has a molecular weight of 475.51 g/mol, XLogP of 3.76, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-cyclopropyl-7-[[4-(2-methoxyethyl)-1,3-oxazol-2-yl]amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 90228804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).