(E)-N-[3-(3-ethyl-7-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl)phenyl]-4-spiro[3.5]nonan-7-ylbut-2-enamide;molecular hydrogen

C28H37N5O2 — CID 144642676

About (E)-N-[3-(3-ethyl-7-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl)phenyl]-4-spiro[3.5]nonan-7-ylbut-2-enamide;molecular hydrogen

(E)-N-[3-(3-ethyl-7-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl)phenyl]-4-spiro[3.5]nonan-7-ylbut-2-enamide;molecular hydrogen (PubChem CID 144642676) has the molecular formula C28H37N5O2 and a molecular weight of 475.64 g/mol. Its IUPAC name is (E)-N-[3-(3-ethyl-7-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl)phenyl]-4-spiro[3.5]nonan-7-ylbut-2-enamide;molecular hydrogen.

Molecular Properties

• Compound Name: (E)-N-[3-(3-ethyl-7-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl)phenyl]-4-spiro[3.5]nonan-7-ylbut-2-enamide;molecular hydrogen
• PubChem CID: 144642676
• Molecular Formula: C28H37N5O2
• Molecular Weight: 475.64 g/mol
• Exact Mass: 475.29
• IUPAC Name: (E)-N-[3-(3-ethyl-7-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl)phenyl]-4-spiro[3.5]nonan-7-ylbut-2-enamide;molecular hydrogen
• SMILES: CCN1Cc2cnc(C)nc2N(c2cccc(NC(=O)/C=C/CC3CCC4(CCC4)CC3)c2)C1=O.[H][H]
• InChI: InChI=1S/C28H35N5O2.H2/c1-3-32-19-22-18-29-20(2)30-26(22)33(27(32)35)24-9-5-8-23(17-24)31-25(34)10-4-7-21-11-15-28(16-12-21)13-6-14-28;/h4-5,8-10,17-18,21H,3,6-7,11-16,19H2,1-2H3,(H,31,34);1H/b10-4+
• InChIKey: SCSVPMPPTVGSTN-FCVRUTMISA-N
• XLogP: 6.37
• TPSA: 78.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.64
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-(3-ethyl-7-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl)phenyl]-4-spiro[3.5]nonan-7-ylbut-2-enamide;molecular hydrogen?

The IUPAC name of (E)-N-[3-(3-ethyl-7-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl)phenyl]-4-spiro[3.5]nonan-7-ylbut-2-enamide;molecular hydrogen (CID 144642676) is (E)-N-[3-(3-ethyl-7-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl)phenyl]-4-spiro[3.5]nonan-7-ylbut-2-enamide;molecular hydrogen.

What is the SMILES notation for (E)-N-[3-(3-ethyl-7-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl)phenyl]-4-spiro[3.5]nonan-7-ylbut-2-enamide;molecular hydrogen?

The canonical SMILES for (E)-N-[3-(3-ethyl-7-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl)phenyl]-4-spiro[3.5]nonan-7-ylbut-2-enamide;molecular hydrogen is CCN1Cc2cnc(C)nc2N(c2cccc(NC(=O)/C=C/CC3CCC4(CCC4)CC3)c2)C1=O.[H][H].

What is the InChIKey of (E)-N-[3-(3-ethyl-7-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl)phenyl]-4-spiro[3.5]nonan-7-ylbut-2-enamide;molecular hydrogen?

The InChIKey is SCSVPMPPTVGSTN-FCVRUTMISA-N. The full InChI is InChI=1S/C28H35N5O2.H2/c1-3-32-19-22-18-29-20(2)30-26(22)33(27(32)35)24-9-5-8-23(17-24)31-25(34)10-4-7-21-11-15-28(16-12-21)13-6-14-28;/h4-5,8-10,17-18,21H,3,6-7,11-16,19H2,1-2H3,(H,31,34);1H/b10-4+;.

What are the key properties of (E)-N-[3-(3-ethyl-7-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl)phenyl]-4-spiro[3.5]nonan-7-ylbut-2-enamide;molecular hydrogen?

(E)-N-[3-(3-ethyl-7-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl)phenyl]-4-spiro[3.5]nonan-7-ylbut-2-enamide;molecular hydrogen has a molecular weight of 475.64 g/mol, XLogP of 6.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-(3-ethyl-7-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl)phenyl]-4-spiro[3.5]nonan-7-ylbut-2-enamide;molecular hydrogen is sourced from PubChem (CID 144642676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).