N-[[4-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-hydroxybenzamide

C27H22BrN5O3 — CID 142870657

About N-[[4-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-hydroxybenzamide

N-[[4-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-hydroxybenzamide (PubChem CID 142870657) has the molecular formula C27H22BrN5O3 and a molecular weight of 544.41 g/mol. Its IUPAC name is N-[[4-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-hydroxybenzamide.

Molecular Properties

• Compound Name: N-[[4-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-hydroxybenzamide
• PubChem CID: 142870657
• Molecular Formula: C27H22BrN5O3
• Molecular Weight: 544.41 g/mol
• Exact Mass: 543.09
• IUPAC Name: N-[[4-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-hydroxybenzamide
• SMILES: O=C(NCc1ccc(CNc2cc(-c3ccccc3O)nc3c(Br)cnn23)cc1)c1cccc(O)c1
• InChI: InChI=1S/C27H22BrN5O3/c28-22-16-31-33-25(13-23(32-26(22)33)21-6-1-2-7-24(21)35)29-14-17-8-10-18(11-9-17)15-30-27(36)19-4-3-5-20(34)12-19/h1-13,16,29,34-35H,14-15H2,(H,30,36)
• InChIKey: FWZCTQXBCUXDRY-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 111.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.41
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-hydroxybenzamide?

The IUPAC name of N-[[4-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-hydroxybenzamide (CID 142870657) is N-[[4-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-hydroxybenzamide.

What is the SMILES notation for N-[[4-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-hydroxybenzamide?

The canonical SMILES for N-[[4-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-hydroxybenzamide is O=C(NCc1ccc(CNc2cc(-c3ccccc3O)nc3c(Br)cnn23)cc1)c1cccc(O)c1.

What is the InChIKey of N-[[4-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-hydroxybenzamide?

The InChIKey is FWZCTQXBCUXDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrN5O3/c28-22-16-31-33-25(13-23(32-26(22)33)21-6-1-2-7-24(21)35)29-14-17-8-10-18(11-9-17)15-30-27(36)19-4-3-5-20(34)12-19/h1-13,16,29,34-35H,14-15H2,(H,30,36).

What are the key properties of N-[[4-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-hydroxybenzamide?

N-[[4-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-hydroxybenzamide has a molecular weight of 544.41 g/mol, XLogP of 5.11, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-hydroxybenzamide is sourced from PubChem (CID 142870657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).