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

C24H22BrCl2N7O — CID 21065935

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

3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide (PubChem CID 21065935) has the molecular formula C24H22BrCl2N7O and a molecular weight of 575.30 g/mol. Its IUPAC name is 3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide
• PubChem CID: 21065935
• Molecular Formula: C24H22BrCl2N7O
• Molecular Weight: 575.30 g/mol
• Exact Mass: 573.04
• IUPAC Name: 3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide
• SMILES: O=C(Nc1ccc(Cl)c(Cl)c1)N1CCCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)C1
• InChI: InChI=1S/C24H22BrCl2N7O/c25-18-13-30-34-22(29-12-15-3-1-7-28-11-15)10-21(32-23(18)34)16-4-2-8-33(14-16)24(35)31-17-5-6-19(26)20(27)9-17/h1,3,5-7,9-11,13,16,29H,2,4,8,12,14H2,(H,31,35)
• InChIKey: AKGPRXTYADGJBQ-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 87.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.30
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide (CID 21065935) is 3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide.

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

The canonical SMILES for 3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide is O=C(Nc1ccc(Cl)c(Cl)c1)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-(3,4-dichlorophenyl)piperidine-1-carboxamide?

The InChIKey is AKGPRXTYADGJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrCl2N7O/c25-18-13-30-34-22(29-12-15-3-1-7-28-11-15)10-21(32-23(18)34)16-4-2-8-33(14-16)24(35)31-17-5-6-19(26)20(27)9-17/h1,3,5-7,9-11,13,16,29H,2,4,8,12,14H2,(H,31,35).

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

3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide has a molecular weight of 575.30 g/mol, XLogP of 6.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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-(3,4-dichlorophenyl)piperidine-1-carboxamide is sourced from PubChem (CID 21065935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).