[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone

C25H25BrN6O2 — CID 21066148

About [4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone

[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone (PubChem CID 21066148) has the molecular formula C25H25BrN6O2 and a molecular weight of 521.42 g/mol. Its IUPAC name is [4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone.

Molecular Properties

• Compound Name: [4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone
• PubChem CID: 21066148
• Molecular Formula: C25H25BrN6O2
• Molecular Weight: 521.42 g/mol
• Exact Mass: 520.12
• IUPAC Name: [4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone
• SMILES: COc1cccc(C(=O)N2CCC(c3cc(NCc4cccnc4)n4ncc(Br)c4n3)CC2)c1
• InChI: InChI=1S/C25H25BrN6O2/c1-34-20-6-2-5-19(12-20)25(33)31-10-7-18(8-11-31)22-13-23(28-15-17-4-3-9-27-14-17)32-24(30-22)21(26)16-29-32/h2-6,9,12-14,16,18,28H,7-8,10-11,15H2,1H3
• InChIKey: SVOZEHNGUDSZLW-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 84.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.42
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone?

The IUPAC name of [4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone (CID 21066148) is [4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone.

What is the SMILES notation for [4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone?

The canonical SMILES for [4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone is COc1cccc(C(=O)N2CCC(c3cc(NCc4cccnc4)n4ncc(Br)c4n3)CC2)c1.

What is the InChIKey of [4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone?

The InChIKey is SVOZEHNGUDSZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN6O2/c1-34-20-6-2-5-19(12-20)25(33)31-10-7-18(8-11-31)22-13-23(28-15-17-4-3-9-27-14-17)32-24(30-22)21(26)16-29-32/h2-6,9,12-14,16,18,28H,7-8,10-11,15H2,1H3.

What are the key properties of [4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone?

[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone has a molecular weight of 521.42 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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]piperidin-1-yl]-(3-methoxyphenyl)methanone is sourced from PubChem (CID 21066148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).