4-[2-[4-(3-methylphenyl)pyrazol-1-yl]-6-[(3E,5Z)-octa-3,5,7-trien-3-yl]furo[3,2-d]pyrimidin-4-yl]morpholin-3-one

C28H27N5O3 — CID 166164823

About 4-[2-[4-(3-methylphenyl)pyrazol-1-yl]-6-[(3E,5Z)-octa-3,5,7-trien-3-yl]furo[3,2-d]pyrimidin-4-yl]morpholin-3-one

4-[2-[4-(3-methylphenyl)pyrazol-1-yl]-6-[(3E,5Z)-octa-3,5,7-trien-3-yl]furo[3,2-d]pyrimidin-4-yl]morpholin-3-one (PubChem CID 166164823) has the molecular formula C28H27N5O3 and a molecular weight of 481.56 g/mol. Its IUPAC name is 4-[2-[4-(3-methylphenyl)pyrazol-1-yl]-6-[(3E,5Z)-octa-3,5,7-trien-3-yl]furo[3,2-d]pyrimidin-4-yl]morpholin-3-one.

Molecular Properties

• Compound Name: 4-[2-[4-(3-methylphenyl)pyrazol-1-yl]-6-[(3E,5Z)-octa-3,5,7-trien-3-yl]furo[3,2-d]pyrimidin-4-yl]morpholin-3-one
• PubChem CID: 166164823
• Molecular Formula: C28H27N5O3
• Molecular Weight: 481.56 g/mol
• Exact Mass: 481.21
• IUPAC Name: 4-[2-[4-(3-methylphenyl)pyrazol-1-yl]-6-[(3E,5Z)-octa-3,5,7-trien-3-yl]furo[3,2-d]pyrimidin-4-yl]morpholin-3-one
• SMILES: C=C/C=C\C=C(/CC)c1cc2nc(-n3cc(-c4cccc(C)c4)cn3)nc(N3CCOCC3=O)c2o1
• InChI: InChI=1S/C28H27N5O3/c1-4-6-7-10-20(5-2)24-15-23-26(36-24)27(32-12-13-35-18-25(32)34)31-28(30-23)33-17-22(16-29-33)21-11-8-9-19(3)14-21/h4,6-11,14-17H,1,5,12-13,18H2,2-3H3/b7-6-,20-10+
• InChIKey: BWFWKCWNJKXVOY-KIUNMNQKSA-N
• XLogP: 5.28
• TPSA: 86.28 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.56
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(3-methylphenyl)pyrazol-1-yl]-6-[(3E,5Z)-octa-3,5,7-trien-3-yl]furo[3,2-d]pyrimidin-4-yl]morpholin-3-one?

The IUPAC name of 4-[2-[4-(3-methylphenyl)pyrazol-1-yl]-6-[(3E,5Z)-octa-3,5,7-trien-3-yl]furo[3,2-d]pyrimidin-4-yl]morpholin-3-one (CID 166164823) is 4-[2-[4-(3-methylphenyl)pyrazol-1-yl]-6-[(3E,5Z)-octa-3,5,7-trien-3-yl]furo[3,2-d]pyrimidin-4-yl]morpholin-3-one.

What is the SMILES notation for 4-[2-[4-(3-methylphenyl)pyrazol-1-yl]-6-[(3E,5Z)-octa-3,5,7-trien-3-yl]furo[3,2-d]pyrimidin-4-yl]morpholin-3-one?

The canonical SMILES for 4-[2-[4-(3-methylphenyl)pyrazol-1-yl]-6-[(3E,5Z)-octa-3,5,7-trien-3-yl]furo[3,2-d]pyrimidin-4-yl]morpholin-3-one is C=C/C=C\C=C(/CC)c1cc2nc(-n3cc(-c4cccc(C)c4)cn3)nc(N3CCOCC3=O)c2o1.

What is the InChIKey of 4-[2-[4-(3-methylphenyl)pyrazol-1-yl]-6-[(3E,5Z)-octa-3,5,7-trien-3-yl]furo[3,2-d]pyrimidin-4-yl]morpholin-3-one?

The InChIKey is BWFWKCWNJKXVOY-KIUNMNQKSA-N. The full InChI is InChI=1S/C28H27N5O3/c1-4-6-7-10-20(5-2)24-15-23-26(36-24)27(32-12-13-35-18-25(32)34)31-28(30-23)33-17-22(16-29-33)21-11-8-9-19(3)14-21/h4,6-11,14-17H,1,5,12-13,18H2,2-3H3/b7-6-,20-10+.

What are the key properties of 4-[2-[4-(3-methylphenyl)pyrazol-1-yl]-6-[(3E,5Z)-octa-3,5,7-trien-3-yl]furo[3,2-d]pyrimidin-4-yl]morpholin-3-one?

4-[2-[4-(3-methylphenyl)pyrazol-1-yl]-6-[(3E,5Z)-octa-3,5,7-trien-3-yl]furo[3,2-d]pyrimidin-4-yl]morpholin-3-one has a molecular weight of 481.56 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-(3-methylphenyl)pyrazol-1-yl]-6-[(3E,5Z)-octa-3,5,7-trien-3-yl]furo[3,2-d]pyrimidin-4-yl]morpholin-3-one is sourced from PubChem (CID 166164823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).