(E)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methyl-3-(2-methylphenyl)prop-2-en-1-one

C28H29BrN6O — CID 71213582

About (E)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methyl-3-(2-methylphenyl)prop-2-en-1-one

(E)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methyl-3-(2-methylphenyl)prop-2-en-1-one (PubChem CID 71213582) has the molecular formula C28H29BrN6O and a molecular weight of 545.49 g/mol. Its IUPAC name is (E)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methyl-3-(2-methylphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methyl-3-(2-methylphenyl)prop-2-en-1-one
• PubChem CID: 71213582
• Molecular Formula: C28H29BrN6O
• Molecular Weight: 545.49 g/mol
• Exact Mass: 544.16
• IUPAC Name: (E)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methyl-3-(2-methylphenyl)prop-2-en-1-one
• SMILES: C/C(=C\c1ccccc1C)C(=O)N1CCCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)C1
• InChI: InChI=1S/C28H29BrN6O/c1-19-7-3-4-9-22(19)13-20(2)28(36)34-12-6-10-23(18-34)25-14-26(31-16-21-8-5-11-30-15-21)35-27(33-25)24(29)17-32-35/h3-5,7-9,11,13-15,17,23,31H,6,10,12,16,18H2,1-2H3/b20-13+
• InChIKey: QPNLLYIBTZLDTG-DEDYPNTBSA-N
• XLogP: 5.62
• TPSA: 75.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.49
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methyl-3-(2-methylphenyl)prop-2-en-1-one?

The IUPAC name of (E)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methyl-3-(2-methylphenyl)prop-2-en-1-one (CID 71213582) is (E)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methyl-3-(2-methylphenyl)prop-2-en-1-one.

What is the SMILES notation for (E)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methyl-3-(2-methylphenyl)prop-2-en-1-one?

The canonical SMILES for (E)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methyl-3-(2-methylphenyl)prop-2-en-1-one is C/C(=C\c1ccccc1C)C(=O)N1CCCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)C1.

What is the InChIKey of (E)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methyl-3-(2-methylphenyl)prop-2-en-1-one?

The InChIKey is QPNLLYIBTZLDTG-DEDYPNTBSA-N. The full InChI is InChI=1S/C28H29BrN6O/c1-19-7-3-4-9-22(19)13-20(2)28(36)34-12-6-10-23(18-34)25-14-26(31-16-21-8-5-11-30-15-21)35-27(33-25)24(29)17-32-35/h3-5,7-9,11,13-15,17,23,31H,6,10,12,16,18H2,1-2H3/b20-13+.

What are the key properties of (E)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methyl-3-(2-methylphenyl)prop-2-en-1-one?

(E)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methyl-3-(2-methylphenyl)prop-2-en-1-one has a molecular weight of 545.49 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methyl-3-(2-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 71213582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).