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

C27H21BrClN5O2 — CID 21067591

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

N-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-methoxybenzamide (PubChem CID 21067591) has the molecular formula C27H21BrClN5O2 and a molecular weight of 562.86 g/mol. Its IUPAC name is N-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-methoxybenzamide
• PubChem CID: 21067591
• Molecular Formula: C27H21BrClN5O2
• Molecular Weight: 562.86 g/mol
• Exact Mass: 561.06
• IUPAC Name: N-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-methoxybenzamide
• SMILES: COc1cccc(C(=O)Nc2cccc(CNc3cc(-c4ccccc4Cl)nc4c(Br)cnn34)c2)c1
• InChI: InChI=1S/C27H21BrClN5O2/c1-36-20-9-5-7-18(13-20)27(35)32-19-8-4-6-17(12-19)15-30-25-14-24(21-10-2-3-11-23(21)29)33-26-22(28)16-31-34(25)26/h2-14,16,30H,15H2,1H3,(H,32,35)
• InChIKey: ZNTFXKSPRPSRCC-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 80.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.86
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-methoxybenzamide (CID 21067591) is N-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-methoxybenzamide.

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

The canonical SMILES for N-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-methoxybenzamide is COc1cccc(C(=O)Nc2cccc(CNc3cc(-c4ccccc4Cl)nc4c(Br)cnn34)c2)c1.

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

The InChIKey is ZNTFXKSPRPSRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21BrClN5O2/c1-36-20-9-5-7-18(13-20)27(35)32-19-8-4-6-17(12-19)15-30-25-14-24(21-10-2-3-11-23(21)29)33-26-22(28)16-31-34(25)26/h2-14,16,30H,15H2,1H3,(H,32,35).

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

N-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-methoxybenzamide has a molecular weight of 562.86 g/mol, XLogP of 6.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-methoxybenzamide is sourced from PubChem (CID 21067591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).