3-bromo-N-[(3Z,5Z)-5-ethyl-2-methylocta-3,5,7-trienyl]-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine;N-(4-ethylphenyl)acetamide

C34H40BrN5O — CID 143090125

About 3-bromo-N-[(3Z,5Z)-5-ethyl-2-methylocta-3,5,7-trienyl]-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine;N-(4-ethylphenyl)acetamide

3-bromo-N-[(3Z,5Z)-5-ethyl-2-methylocta-3,5,7-trienyl]-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine;N-(4-ethylphenyl)acetamide (PubChem CID 143090125) has the molecular formula C34H40BrN5O and a molecular weight of 614.63 g/mol. Its IUPAC name is 3-bromo-N-[(3Z,5Z)-5-ethyl-2-methylocta-3,5,7-trienyl]-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine;N-(4-ethylphenyl)acetamide.

Molecular Properties

• Compound Name: 3-bromo-N-[(3Z,5Z)-5-ethyl-2-methylocta-3,5,7-trienyl]-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine;N-(4-ethylphenyl)acetamide
• PubChem CID: 143090125
• Molecular Formula: C34H40BrN5O
• Molecular Weight: 614.63 g/mol
• Exact Mass: 613.24
• IUPAC Name: 3-bromo-N-[(3Z,5Z)-5-ethyl-2-methylocta-3,5,7-trienyl]-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine;N-(4-ethylphenyl)acetamide
• SMILES: C=C/C=C(\C=C/C(C)CNc1cc(-c2ccccc2C)nc2c(Br)cnn12)CC.CCc1ccc(NC(C)=O)cc1
• InChI: InChI=1S/C24H27BrN4.C10H13NO/c1-5-9-19(6-2)13-12-17(3)15-26-23-14-22(20-11-8-7-10-18(20)4)28-24-21(25)16-27-29(23)24;1-3-9-4-6-10(7-5-9)11-8(2)12/h5,7-14,16-17,26H,1,6,15H2,2-4H3;4-7H,3H2,1-2H3,(H,11,12)/b13-12-,19-9-
• InChIKey: GLAVMCRBHFUOMP-YOZLPNMNSA-N
• XLogP: 8.80
• TPSA: 71.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.63
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(3Z,5Z)-5-ethyl-2-methylocta-3,5,7-trienyl]-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine;N-(4-ethylphenyl)acetamide?

The IUPAC name of 3-bromo-N-[(3Z,5Z)-5-ethyl-2-methylocta-3,5,7-trienyl]-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine;N-(4-ethylphenyl)acetamide (CID 143090125) is 3-bromo-N-[(3Z,5Z)-5-ethyl-2-methylocta-3,5,7-trienyl]-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine;N-(4-ethylphenyl)acetamide.

What is the SMILES notation for 3-bromo-N-[(3Z,5Z)-5-ethyl-2-methylocta-3,5,7-trienyl]-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine;N-(4-ethylphenyl)acetamide?

The canonical SMILES for 3-bromo-N-[(3Z,5Z)-5-ethyl-2-methylocta-3,5,7-trienyl]-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine;N-(4-ethylphenyl)acetamide is C=C/C=C(\C=C/C(C)CNc1cc(-c2ccccc2C)nc2c(Br)cnn12)CC.CCc1ccc(NC(C)=O)cc1.

What is the InChIKey of 3-bromo-N-[(3Z,5Z)-5-ethyl-2-methylocta-3,5,7-trienyl]-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine;N-(4-ethylphenyl)acetamide?

The InChIKey is GLAVMCRBHFUOMP-YOZLPNMNSA-N. The full InChI is InChI=1S/C24H27BrN4.C10H13NO/c1-5-9-19(6-2)13-12-17(3)15-26-23-14-22(20-11-8-7-10-18(20)4)28-24-21(25)16-27-29(23)24;1-3-9-4-6-10(7-5-9)11-8(2)12/h5,7-14,16-17,26H,1,6,15H2,2-4H3;4-7H,3H2,1-2H3,(H,11,12)/b13-12-,19-9-;.

What are the key properties of 3-bromo-N-[(3Z,5Z)-5-ethyl-2-methylocta-3,5,7-trienyl]-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine;N-(4-ethylphenyl)acetamide?

3-bromo-N-[(3Z,5Z)-5-ethyl-2-methylocta-3,5,7-trienyl]-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine;N-(4-ethylphenyl)acetamide has a molecular weight of 614.63 g/mol, XLogP of 8.80, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[(3Z,5Z)-5-ethyl-2-methylocta-3,5,7-trienyl]-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine;N-(4-ethylphenyl)acetamide is sourced from PubChem (CID 143090125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).