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

C29H31BrN6O — CID 21066131

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

[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(1-phenylcyclopentyl)methanone (PubChem CID 21066131) has the molecular formula C29H31BrN6O and a molecular weight of 559.51 g/mol. Its IUPAC name is [4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(1-phenylcyclopentyl)methanone.

Molecular Properties

• Compound Name: [4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(1-phenylcyclopentyl)methanone
• PubChem CID: 21066131
• Molecular Formula: C29H31BrN6O
• Molecular Weight: 559.51 g/mol
• Exact Mass: 558.17
• IUPAC Name: [4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(1-phenylcyclopentyl)methanone
• SMILES: O=C(N1CCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)CC1)C1(c2ccccc2)CCCC1
• InChI: InChI=1S/C29H31BrN6O/c30-24-20-33-36-26(32-19-21-7-6-14-31-18-21)17-25(34-27(24)36)22-10-15-35(16-11-22)28(37)29(12-4-5-13-29)23-8-2-1-3-9-23/h1-3,6-9,14,17-18,20,22,32H,4-5,10-13,15-16,19H2
• InChIKey: GZVIDAVMFVRKEN-UHFFFAOYSA-N
• XLogP: 5.72
• 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	559.51
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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]-(1-phenylcyclopentyl)methanone?

The IUPAC name of [4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(1-phenylcyclopentyl)methanone (CID 21066131) is [4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(1-phenylcyclopentyl)methanone.

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

The canonical SMILES for [4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(1-phenylcyclopentyl)methanone is O=C(N1CCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)CC1)C1(c2ccccc2)CCCC1.

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

The InChIKey is GZVIDAVMFVRKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31BrN6O/c30-24-20-33-36-26(32-19-21-7-6-14-31-18-21)17-25(34-27(24)36)22-10-15-35(16-11-22)28(37)29(12-4-5-13-29)23-8-2-1-3-9-23/h1-3,6-9,14,17-18,20,22,32H,4-5,10-13,15-16,19H2.

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

[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(1-phenylcyclopentyl)methanone has a molecular weight of 559.51 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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]-(1-phenylcyclopentyl)methanone is sourced from PubChem (CID 21066131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).