6-[(3E)-2-methylhepta-1,3-dien-4-yl]-2-[4-(3-methylphenyl)pyrazol-1-yl]-4-morpholin-4-ylfuro[3,2-d]pyrimidine

C28H31N5O2 — CID 166164813

About 6-[(3E)-2-methylhepta-1,3-dien-4-yl]-2-[4-(3-methylphenyl)pyrazol-1-yl]-4-morpholin-4-ylfuro[3,2-d]pyrimidine

6-[(3E)-2-methylhepta-1,3-dien-4-yl]-2-[4-(3-methylphenyl)pyrazol-1-yl]-4-morpholin-4-ylfuro[3,2-d]pyrimidine (PubChem CID 166164813) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is 6-[(3E)-2-methylhepta-1,3-dien-4-yl]-2-[4-(3-methylphenyl)pyrazol-1-yl]-4-morpholin-4-ylfuro[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 6-[(3E)-2-methylhepta-1,3-dien-4-yl]-2-[4-(3-methylphenyl)pyrazol-1-yl]-4-morpholin-4-ylfuro[3,2-d]pyrimidine
• PubChem CID: 166164813
• Molecular Formula: C28H31N5O2
• Molecular Weight: 469.59 g/mol
• Exact Mass: 469.25
• IUPAC Name: 6-[(3E)-2-methylhepta-1,3-dien-4-yl]-2-[4-(3-methylphenyl)pyrazol-1-yl]-4-morpholin-4-ylfuro[3,2-d]pyrimidine
• SMILES: C=C(C)/C=C(\CCC)c1cc2nc(-n3cc(-c4cccc(C)c4)cn3)nc(N3CCOCC3)c2o1
• InChI: InChI=1S/C28H31N5O2/c1-5-7-22(14-19(2)3)25-16-24-26(35-25)27(32-10-12-34-13-11-32)31-28(30-24)33-18-23(17-29-33)21-9-6-8-20(4)15-21/h6,8-9,14-18H,2,5,7,10-13H2,1,3-4H3/b22-14+
• InChIKey: CXUNBXJRCSECJY-HYARGMPZSA-N
• XLogP: 5.98
• TPSA: 69.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.59
LogP ≤ 5	5.98
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 6-[(3E)-2-methylhepta-1,3-dien-4-yl]-2-[4-(3-methylphenyl)pyrazol-1-yl]-4-morpholin-4-ylfuro[3,2-d]pyrimidine?

The IUPAC name of 6-[(3E)-2-methylhepta-1,3-dien-4-yl]-2-[4-(3-methylphenyl)pyrazol-1-yl]-4-morpholin-4-ylfuro[3,2-d]pyrimidine (CID 166164813) is 6-[(3E)-2-methylhepta-1,3-dien-4-yl]-2-[4-(3-methylphenyl)pyrazol-1-yl]-4-morpholin-4-ylfuro[3,2-d]pyrimidine.

What is the SMILES notation for 6-[(3E)-2-methylhepta-1,3-dien-4-yl]-2-[4-(3-methylphenyl)pyrazol-1-yl]-4-morpholin-4-ylfuro[3,2-d]pyrimidine?

The canonical SMILES for 6-[(3E)-2-methylhepta-1,3-dien-4-yl]-2-[4-(3-methylphenyl)pyrazol-1-yl]-4-morpholin-4-ylfuro[3,2-d]pyrimidine is C=C(C)/C=C(\CCC)c1cc2nc(-n3cc(-c4cccc(C)c4)cn3)nc(N3CCOCC3)c2o1.

What is the InChIKey of 6-[(3E)-2-methylhepta-1,3-dien-4-yl]-2-[4-(3-methylphenyl)pyrazol-1-yl]-4-morpholin-4-ylfuro[3,2-d]pyrimidine?

The InChIKey is CXUNBXJRCSECJY-HYARGMPZSA-N. The full InChI is InChI=1S/C28H31N5O2/c1-5-7-22(14-19(2)3)25-16-24-26(35-25)27(32-10-12-34-13-11-32)31-28(30-24)33-18-23(17-29-33)21-9-6-8-20(4)15-21/h6,8-9,14-18H,2,5,7,10-13H2,1,3-4H3/b22-14+.

What are the key properties of 6-[(3E)-2-methylhepta-1,3-dien-4-yl]-2-[4-(3-methylphenyl)pyrazol-1-yl]-4-morpholin-4-ylfuro[3,2-d]pyrimidine?

6-[(3E)-2-methylhepta-1,3-dien-4-yl]-2-[4-(3-methylphenyl)pyrazol-1-yl]-4-morpholin-4-ylfuro[3,2-d]pyrimidine has a molecular weight of 469.59 g/mol, XLogP of 5.98, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3E)-2-methylhepta-1,3-dien-4-yl]-2-[4-(3-methylphenyl)pyrazol-1-yl]-4-morpholin-4-ylfuro[3,2-d]pyrimidine is sourced from PubChem (CID 166164813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).