2-[4-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]bicyclo[5.1.0]octane-8-carbonyl]chromen-4-one

C30H25BrN4O4 — CID 142871196

About 2-[4-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]bicyclo[5.1.0]octane-8-carbonyl]chromen-4-one

2-[4-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]bicyclo[5.1.0]octane-8-carbonyl]chromen-4-one (PubChem CID 142871196) has the molecular formula C30H25BrN4O4 and a molecular weight of 585.46 g/mol. Its IUPAC name is 2-[4-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]bicyclo[5.1.0]octane-8-carbonyl]chromen-4-one.

Molecular Properties

• Compound Name: 2-[4-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]bicyclo[5.1.0]octane-8-carbonyl]chromen-4-one
• PubChem CID: 142871196
• Molecular Formula: C30H25BrN4O4
• Molecular Weight: 585.46 g/mol
• Exact Mass: 584.11
• IUPAC Name: 2-[4-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]bicyclo[5.1.0]octane-8-carbonyl]chromen-4-one
• SMILES: O=C(c1cc(=O)c2ccccc2o1)C1C2CCC(Nc3cc(-c4ccccc4O)nc4c(Br)cnn34)CCC21
• InChI: InChI=1S/C30H25BrN4O4/c31-21-15-32-35-27(13-22(34-30(21)35)19-5-1-3-7-23(19)36)33-16-9-11-17-18(12-10-16)28(17)29(38)26-14-24(37)20-6-2-4-8-25(20)39-26/h1-8,13-18,28,33,36H,9-12H2
• InChIKey: GLZMTXIZKUXHBS-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 109.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.46
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]bicyclo[5.1.0]octane-8-carbonyl]chromen-4-one?

The IUPAC name of 2-[4-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]bicyclo[5.1.0]octane-8-carbonyl]chromen-4-one (CID 142871196) is 2-[4-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]bicyclo[5.1.0]octane-8-carbonyl]chromen-4-one.

What is the SMILES notation for 2-[4-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]bicyclo[5.1.0]octane-8-carbonyl]chromen-4-one?

The canonical SMILES for 2-[4-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]bicyclo[5.1.0]octane-8-carbonyl]chromen-4-one is O=C(c1cc(=O)c2ccccc2o1)C1C2CCC(Nc3cc(-c4ccccc4O)nc4c(Br)cnn34)CCC21.

What is the InChIKey of 2-[4-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]bicyclo[5.1.0]octane-8-carbonyl]chromen-4-one?

The InChIKey is GLZMTXIZKUXHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25BrN4O4/c31-21-15-32-35-27(13-22(34-30(21)35)19-5-1-3-7-23(19)36)33-16-9-11-17-18(12-10-16)28(17)29(38)26-14-24(37)20-6-2-4-8-25(20)39-26/h1-8,13-18,28,33,36H,9-12H2.

What are the key properties of 2-[4-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]bicyclo[5.1.0]octane-8-carbonyl]chromen-4-one?

2-[4-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]bicyclo[5.1.0]octane-8-carbonyl]chromen-4-one has a molecular weight of 585.46 g/mol, XLogP of 6.07, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]bicyclo[5.1.0]octane-8-carbonyl]chromen-4-one is sourced from PubChem (CID 142871196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).