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

C28H25BrN6O — CID 21065880

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

[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-naphthalen-1-ylmethanone (PubChem CID 21065880) has the molecular formula C28H25BrN6O and a molecular weight of 541.45 g/mol. Its IUPAC name is [3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-naphthalen-1-ylmethanone.

Molecular Properties

• Compound Name: [3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-naphthalen-1-ylmethanone
• PubChem CID: 21065880
• Molecular Formula: C28H25BrN6O
• Molecular Weight: 541.45 g/mol
• Exact Mass: 540.13
• IUPAC Name: [3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-naphthalen-1-ylmethanone
• SMILES: O=C(c1cccc2ccccc12)N1CCCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)C1
• InChI: InChI=1S/C28H25BrN6O/c29-24-17-32-35-26(31-16-19-6-4-12-30-15-19)14-25(33-27(24)35)21-9-5-13-34(18-21)28(36)23-11-3-8-20-7-1-2-10-22(20)23/h1-4,6-8,10-12,14-15,17,21,31H,5,9,13,16,18H2
• InChIKey: AXVDSMXDHIRMFP-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 75.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.45
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
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]piperidin-1-yl]-naphthalen-1-ylmethanone?

The IUPAC name of [3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-naphthalen-1-ylmethanone (CID 21065880) is [3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-naphthalen-1-ylmethanone.

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

The canonical SMILES for [3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-naphthalen-1-ylmethanone is O=C(c1cccc2ccccc12)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]piperidin-1-yl]-naphthalen-1-ylmethanone?

The InChIKey is AXVDSMXDHIRMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BrN6O/c29-24-17-32-35-26(31-16-19-6-4-12-30-15-19)14-25(33-27(24)35)21-9-5-13-34(18-21)28(36)23-11-3-8-20-7-1-2-10-22(20)23/h1-4,6-8,10-12,14-15,17,21,31H,5,9,13,16,18H2.

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

[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-naphthalen-1-ylmethanone has a molecular weight of 541.45 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 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]piperidin-1-yl]-naphthalen-1-ylmethanone is sourced from PubChem (CID 21065880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).