4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3-chlorophenyl)piperidine-1-carboxamide

C24H23BrClN7O — CID 59511692

About 4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3-chlorophenyl)piperidine-1-carboxamide

4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3-chlorophenyl)piperidine-1-carboxamide (PubChem CID 59511692) has the molecular formula C24H23BrClN7O and a molecular weight of 540.85 g/mol. Its IUPAC name is 4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3-chlorophenyl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3-chlorophenyl)piperidine-1-carboxamide
• PubChem CID: 59511692
• Molecular Formula: C24H23BrClN7O
• Molecular Weight: 540.85 g/mol
• Exact Mass: 539.08
• IUPAC Name: 4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3-chlorophenyl)piperidine-1-carboxamide
• SMILES: O=C(Nc1cccc(Cl)c1)N1CCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)CC1
• InChI: InChI=1S/C24H23BrClN7O/c25-20-15-29-33-22(28-14-16-3-2-8-27-13-16)12-21(31-23(20)33)17-6-9-32(10-7-17)24(34)30-19-5-1-4-18(26)11-19/h1-5,8,11-13,15,17,28H,6-7,9-10,14H2,(H,30,34)
• InChIKey: KBPDKNGNRHIGFO-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 87.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.85
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3-chlorophenyl)piperidine-1-carboxamide?

The IUPAC name of 4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3-chlorophenyl)piperidine-1-carboxamide (CID 59511692) is 4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3-chlorophenyl)piperidine-1-carboxamide.

What is the SMILES notation for 4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3-chlorophenyl)piperidine-1-carboxamide?

The canonical SMILES for 4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3-chlorophenyl)piperidine-1-carboxamide is O=C(Nc1cccc(Cl)c1)N1CCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)CC1.

What is the InChIKey of 4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3-chlorophenyl)piperidine-1-carboxamide?

The InChIKey is KBPDKNGNRHIGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrClN7O/c25-20-15-29-33-22(28-14-16-3-2-8-27-13-16)12-21(31-23(20)33)17-6-9-32(10-7-17)24(34)30-19-5-1-4-18(26)11-19/h1-5,8,11-13,15,17,28H,6-7,9-10,14H2,(H,30,34).

What are the key properties of 4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3-chlorophenyl)piperidine-1-carboxamide?

4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3-chlorophenyl)piperidine-1-carboxamide has a molecular weight of 540.85 g/mol, XLogP of 5.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3-chlorophenyl)piperidine-1-carboxamide is sourced from PubChem (CID 59511692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).