3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(5-chloro-2-methoxyphenyl)piperidine-1-carboxamide

C25H25BrClN7O2 — CID 21065949

About 3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(5-chloro-2-methoxyphenyl)piperidine-1-carboxamide

3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(5-chloro-2-methoxyphenyl)piperidine-1-carboxamide (PubChem CID 21065949) has the molecular formula C25H25BrClN7O2 and a molecular weight of 570.88 g/mol. Its IUPAC name is 3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(5-chloro-2-methoxyphenyl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(5-chloro-2-methoxyphenyl)piperidine-1-carboxamide
• PubChem CID: 21065949
• Molecular Formula: C25H25BrClN7O2
• Molecular Weight: 570.88 g/mol
• Exact Mass: 569.09
• IUPAC Name: 3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(5-chloro-2-methoxyphenyl)piperidine-1-carboxamide
• SMILES: COc1ccc(Cl)cc1NC(=O)N1CCCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)C1
• InChI: InChI=1S/C25H25BrClN7O2/c1-36-22-7-6-18(27)10-21(22)32-25(35)33-9-3-5-17(15-33)20-11-23(29-13-16-4-2-8-28-12-16)34-24(31-20)19(26)14-30-34/h2,4,6-8,10-12,14,17,29H,3,5,9,13,15H2,1H3,(H,32,35)
• InChIKey: NHLYFHHBPWWIPP-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 96.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.88
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(5-chloro-2-methoxyphenyl)piperidine-1-carboxamide?

The IUPAC name of 3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(5-chloro-2-methoxyphenyl)piperidine-1-carboxamide (CID 21065949) is 3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(5-chloro-2-methoxyphenyl)piperidine-1-carboxamide.

What is the SMILES notation for 3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(5-chloro-2-methoxyphenyl)piperidine-1-carboxamide?

The canonical SMILES for 3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(5-chloro-2-methoxyphenyl)piperidine-1-carboxamide is COc1ccc(Cl)cc1NC(=O)N1CCCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)C1.

What is the InChIKey of 3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(5-chloro-2-methoxyphenyl)piperidine-1-carboxamide?

The InChIKey is NHLYFHHBPWWIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrClN7O2/c1-36-22-7-6-18(27)10-21(22)32-25(35)33-9-3-5-17(15-33)20-11-23(29-13-16-4-2-8-28-12-16)34-24(31-20)19(26)14-30-34/h2,4,6-8,10-12,14,17,29H,3,5,9,13,15H2,1H3,(H,32,35).

What are the key properties of 3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(5-chloro-2-methoxyphenyl)piperidine-1-carboxamide?

3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(5-chloro-2-methoxyphenyl)piperidine-1-carboxamide has a molecular weight of 570.88 g/mol, XLogP of 5.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(5-chloro-2-methoxyphenyl)piperidine-1-carboxamide is sourced from PubChem (CID 21065949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).