3-bromo-5-[1-[(3E,5Z)-2-methyl-4-phenylocta-3,5,7-trienyl]piperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

C32H35BrN6 — CID 143090314

About 3-bromo-5-[1-[(3E,5Z)-2-methyl-4-phenylocta-3,5,7-trienyl]piperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

3-bromo-5-[1-[(3E,5Z)-2-methyl-4-phenylocta-3,5,7-trienyl]piperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 143090314) has the molecular formula C32H35BrN6 and a molecular weight of 583.58 g/mol. Its IUPAC name is 3-bromo-5-[1-[(3E,5Z)-2-methyl-4-phenylocta-3,5,7-trienyl]piperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 3-bromo-5-[1-[(3E,5Z)-2-methyl-4-phenylocta-3,5,7-trienyl]piperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• PubChem CID: 143090314
• Molecular Formula: C32H35BrN6
• Molecular Weight: 583.58 g/mol
• Exact Mass: 582.21
• IUPAC Name: 3-bromo-5-[1-[(3E,5Z)-2-methyl-4-phenylocta-3,5,7-trienyl]piperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• SMILES: C=C/C=C\C(=C/C(C)CN1CCCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)C1)c1ccccc1
• InChI: InChI=1S/C32H35BrN6/c1-3-4-11-27(26-12-6-5-7-13-26)17-24(2)22-38-16-9-14-28(23-38)30-18-31(35-20-25-10-8-15-34-19-25)39-32(37-30)29(33)21-36-39/h3-8,10-13,15,17-19,21,24,28,35H,1,9,14,16,20,22-23H2,2H3/b11-4-,27-17+
• InChIKey: UIUPCWXLRIIRNC-YIPLAUBASA-N
• XLogP: 7.14
• TPSA: 58.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.58
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[1-[(3E,5Z)-2-methyl-4-phenylocta-3,5,7-trienyl]piperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?

The IUPAC name of 3-bromo-5-[1-[(3E,5Z)-2-methyl-4-phenylocta-3,5,7-trienyl]piperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 143090314) is 3-bromo-5-[1-[(3E,5Z)-2-methyl-4-phenylocta-3,5,7-trienyl]piperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine.

What is the SMILES notation for 3-bromo-5-[1-[(3E,5Z)-2-methyl-4-phenylocta-3,5,7-trienyl]piperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?

The canonical SMILES for 3-bromo-5-[1-[(3E,5Z)-2-methyl-4-phenylocta-3,5,7-trienyl]piperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine is C=C/C=C\C(=C/C(C)CN1CCCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)C1)c1ccccc1.

What is the InChIKey of 3-bromo-5-[1-[(3E,5Z)-2-methyl-4-phenylocta-3,5,7-trienyl]piperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?

The InChIKey is UIUPCWXLRIIRNC-YIPLAUBASA-N. The full InChI is InChI=1S/C32H35BrN6/c1-3-4-11-27(26-12-6-5-7-13-26)17-24(2)22-38-16-9-14-28(23-38)30-18-31(35-20-25-10-8-15-34-19-25)39-32(37-30)29(33)21-36-39/h3-8,10-13,15,17-19,21,24,28,35H,1,9,14,16,20,22-23H2,2H3/b11-4-,27-17+.

What are the key properties of 3-bromo-5-[1-[(3E,5Z)-2-methyl-4-phenylocta-3,5,7-trienyl]piperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?

3-bromo-5-[1-[(3E,5Z)-2-methyl-4-phenylocta-3,5,7-trienyl]piperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 583.58 g/mol, XLogP of 7.14, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5-[1-[(3E,5Z)-2-methyl-4-phenylocta-3,5,7-trienyl]piperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 143090314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).