1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-naphthalen-1-ylethanone

C29H27BrN6O — CID 21065337

About 1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-naphthalen-1-ylethanone

1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-naphthalen-1-ylethanone (PubChem CID 21065337) has the molecular formula C29H27BrN6O and a molecular weight of 555.48 g/mol. Its IUPAC name is 1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-naphthalen-1-ylethanone.

Molecular Properties

• Compound Name: 1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-naphthalen-1-ylethanone
• PubChem CID: 21065337
• Molecular Formula: C29H27BrN6O
• Molecular Weight: 555.48 g/mol
• Exact Mass: 554.14
• IUPAC Name: 1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-naphthalen-1-ylethanone
• SMILES: O=C(Cc1cccc2ccccc12)N1CCCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)C1
• InChI: InChI=1S/C29H27BrN6O/c30-25-18-33-36-27(32-17-20-6-4-12-31-16-20)15-26(34-29(25)36)23-10-5-13-35(19-23)28(37)14-22-9-3-8-21-7-1-2-11-24(21)22/h1-4,6-9,11-12,15-16,18,23,32H,5,10,13-14,17,19H2
• InChIKey: LSYJSDOCABBBAR-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 75.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.48
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-naphthalen-1-ylethanone?

The IUPAC name of 1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-naphthalen-1-ylethanone (CID 21065337) is 1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-naphthalen-1-ylethanone.

What is the SMILES notation for 1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-naphthalen-1-ylethanone?

The canonical SMILES for 1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-naphthalen-1-ylethanone is O=C(Cc1cccc2ccccc12)N1CCCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)C1.

What is the InChIKey of 1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-naphthalen-1-ylethanone?

The InChIKey is LSYJSDOCABBBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27BrN6O/c30-25-18-33-36-27(32-17-20-6-4-12-31-16-20)15-26(34-29(25)36)23-10-5-13-35(19-23)28(37)14-22-9-3-8-21-7-1-2-11-24(21)22/h1-4,6-9,11-12,15-16,18,23,32H,5,10,13-14,17,19H2.

What are the key properties of 1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-naphthalen-1-ylethanone?

1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-naphthalen-1-ylethanone has a molecular weight of 555.48 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-naphthalen-1-ylethanone is sourced from PubChem (CID 21065337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).