3-bromo-5-[1-[2-(iodoamino)oxiran-2-yl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

C19H21BrIN7O — CID 143090670

About 3-bromo-5-[1-[2-(iodoamino)oxiran-2-yl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

3-bromo-5-[1-[2-(iodoamino)oxiran-2-yl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 143090670) has the molecular formula C19H21BrIN7O and a molecular weight of 570.23 g/mol. Its IUPAC name is 3-bromo-5-[1-[2-(iodoamino)oxiran-2-yl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 3-bromo-5-[1-[2-(iodoamino)oxiran-2-yl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• PubChem CID: 143090670
• Molecular Formula: C19H21BrIN7O
• Molecular Weight: 570.23 g/mol
• Exact Mass: 569.00
• IUPAC Name: 3-bromo-5-[1-[2-(iodoamino)oxiran-2-yl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• SMILES: Brc1cnn2c(NCc3cccnc3)cc(C3CCN(C4(NI)CO4)CC3)nc12
• InChI: InChI=1S/C19H21BrIN7O/c20-15-11-24-28-17(23-10-13-2-1-5-22-9-13)8-16(25-18(15)28)14-3-6-27(7-4-14)19(26-21)12-29-19/h1-2,5,8-9,11,14,23,26H,3-4,6-7,10,12H2
• InChIKey: LVJZWFKSHASXOJ-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 82.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.23
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-bromo-5-[1-[2-(iodoamino)oxiran-2-yl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 143090670) is 3-bromo-5-[1-[2-(iodoamino)oxiran-2-yl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine.

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

The canonical SMILES for 3-bromo-5-[1-[2-(iodoamino)oxiran-2-yl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine is Brc1cnn2c(NCc3cccnc3)cc(C3CCN(C4(NI)CO4)CC3)nc12.

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

The InChIKey is LVJZWFKSHASXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrIN7O/c20-15-11-24-28-17(23-10-13-2-1-5-22-9-13)8-16(25-18(15)28)14-3-6-27(7-4-14)19(26-21)12-29-19/h1-2,5,8-9,11,14,23,26H,3-4,6-7,10,12H2.

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

3-bromo-5-[1-[2-(iodoamino)oxiran-2-yl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 570.23 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5-[1-[2-(iodoamino)oxiran-2-yl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 143090670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).