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

C25H19BrClN5O2 — CID 21067728

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

N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]furan-2-carboxamide (PubChem CID 21067728) has the molecular formula C25H19BrClN5O2 and a molecular weight of 536.82 g/mol. Its IUPAC name is N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]furan-2-carboxamide
• PubChem CID: 21067728
• Molecular Formula: C25H19BrClN5O2
• Molecular Weight: 536.82 g/mol
• Exact Mass: 535.04
• IUPAC Name: N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]furan-2-carboxamide
• SMILES: O=C(NCc1cccc(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)c1)c1ccco1
• InChI: InChI=1S/C25H19BrClN5O2/c26-19-15-30-32-23(12-21(31-24(19)32)18-7-1-2-8-20(18)27)28-13-16-5-3-6-17(11-16)14-29-25(33)22-9-4-10-34-22/h1-12,15,28H,13-14H2,(H,29,33)
• InChIKey: BUDMURYKLGZWJZ-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 84.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.82
LogP ≤ 5	5.95
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]methyl]furan-2-carboxamide?

The IUPAC name of N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]furan-2-carboxamide (CID 21067728) is N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]furan-2-carboxamide.

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

The canonical SMILES for N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]furan-2-carboxamide is O=C(NCc1cccc(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)c1)c1ccco1.

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

The InChIKey is BUDMURYKLGZWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrClN5O2/c26-19-15-30-32-23(12-21(31-24(19)32)18-7-1-2-8-20(18)27)28-13-16-5-3-6-17(11-16)14-29-25(33)22-9-4-10-34-22/h1-12,15,28H,13-14H2,(H,29,33).

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

N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]furan-2-carboxamide has a molecular weight of 536.82 g/mol, XLogP of 5.95, 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]methyl]furan-2-carboxamide is sourced from PubChem (CID 21067728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).