[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-(3-methylidene-1,2-dihydroinden-1-yl)methanone

C28H25BrClN5O — CID 90045967

About [4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-(3-methylidene-1,2-dihydroinden-1-yl)methanone

[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-(3-methylidene-1,2-dihydroinden-1-yl)methanone (PubChem CID 90045967) has the molecular formula C28H25BrClN5O and a molecular weight of 562.90 g/mol. Its IUPAC name is [4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-(3-methylidene-1,2-dihydroinden-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-(3-methylidene-1,2-dihydroinden-1-yl)methanone
• PubChem CID: 90045967
• Molecular Formula: C28H25BrClN5O
• Molecular Weight: 562.90 g/mol
• Exact Mass: 561.09
• IUPAC Name: [4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-(3-methylidene-1,2-dihydroinden-1-yl)methanone
• SMILES: C=C1CC(C(=O)N2CCC(Nc3cc(-c4ccccc4Cl)nc4c(Br)cnn34)CC2)c2ccccc21
• InChI: InChI=1S/C28H25BrClN5O/c1-17-14-22(20-7-3-2-6-19(17)20)28(36)34-12-10-18(11-13-34)32-26-15-25(21-8-4-5-9-24(21)30)33-27-23(29)16-31-35(26)27/h2-9,15-16,18,22,32H,1,10-14H2
• InChIKey: UBKGLTSSFDYSSR-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 62.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.90
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-(3-methylidene-1,2-dihydroinden-1-yl)methanone?

The IUPAC name of [4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-(3-methylidene-1,2-dihydroinden-1-yl)methanone (CID 90045967) is [4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-(3-methylidene-1,2-dihydroinden-1-yl)methanone.

What is the SMILES notation for [4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-(3-methylidene-1,2-dihydroinden-1-yl)methanone?

The canonical SMILES for [4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-(3-methylidene-1,2-dihydroinden-1-yl)methanone is C=C1CC(C(=O)N2CCC(Nc3cc(-c4ccccc4Cl)nc4c(Br)cnn34)CC2)c2ccccc21.

What is the InChIKey of [4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-(3-methylidene-1,2-dihydroinden-1-yl)methanone?

The InChIKey is UBKGLTSSFDYSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BrClN5O/c1-17-14-22(20-7-3-2-6-19(17)20)28(36)34-12-10-18(11-13-34)32-26-15-25(21-8-4-5-9-24(21)30)33-27-23(29)16-31-35(26)27/h2-9,15-16,18,22,32H,1,10-14H2.

What are the key properties of [4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-(3-methylidene-1,2-dihydroinden-1-yl)methanone?

[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-(3-methylidene-1,2-dihydroinden-1-yl)methanone has a molecular weight of 562.90 g/mol, XLogP of 6.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-(3-methylidene-1,2-dihydroinden-1-yl)methanone is sourced from PubChem (CID 90045967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).