1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-[(1R,2S)-2-phenylcyclopropyl]urea

C26H26BrClN6O — CID 70877231

About 1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-[(1R,2S)-2-phenylcyclopropyl]urea

1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-[(1R,2S)-2-phenylcyclopropyl]urea (PubChem CID 70877231) has the molecular formula C26H26BrClN6O and a molecular weight of 553.89 g/mol. Its IUPAC name is 1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-[(1R,2S)-2-phenylcyclopropyl]urea.

Molecular Properties

• Compound Name: 1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-[(1R,2S)-2-phenylcyclopropyl]urea
• PubChem CID: 70877231
• Molecular Formula: C26H26BrClN6O
• Molecular Weight: 553.89 g/mol
• Exact Mass: 552.10
• IUPAC Name: 1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-[(1R,2S)-2-phenylcyclopropyl]urea
• SMILES: O=C(NCCCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12)N[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C26H26BrClN6O/c27-20-16-31-34-24(15-23(32-25(20)34)18-10-4-5-11-21(18)28)29-12-6-7-13-30-26(35)33-22-14-19(22)17-8-2-1-3-9-17/h1-5,8-11,15-16,19,22,29H,6-7,12-14H2,(H2,30,33,35)/t19-,22+/m0/s1
• InChIKey: OVRGWKNAWZZLBG-SIKLNZKXSA-N
• XLogP: 5.86
• TPSA: 83.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.89
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-[(1R,2S)-2-phenylcyclopropyl]urea?

The IUPAC name of 1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-[(1R,2S)-2-phenylcyclopropyl]urea (CID 70877231) is 1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-[(1R,2S)-2-phenylcyclopropyl]urea.

What is the SMILES notation for 1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-[(1R,2S)-2-phenylcyclopropyl]urea?

The canonical SMILES for 1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-[(1R,2S)-2-phenylcyclopropyl]urea is O=C(NCCCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12)N[C@@H]1C[C@H]1c1ccccc1.

What is the InChIKey of 1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-[(1R,2S)-2-phenylcyclopropyl]urea?

The InChIKey is OVRGWKNAWZZLBG-SIKLNZKXSA-N. The full InChI is InChI=1S/C26H26BrClN6O/c27-20-16-31-34-24(15-23(32-25(20)34)18-10-4-5-11-21(18)28)29-12-6-7-13-30-26(35)33-22-14-19(22)17-8-2-1-3-9-17/h1-5,8-11,15-16,19,22,29H,6-7,12-14H2,(H2,30,33,35)/t19-,22+/m0/s1.

What are the key properties of 1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-[(1R,2S)-2-phenylcyclopropyl]urea?

1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-[(1R,2S)-2-phenylcyclopropyl]urea has a molecular weight of 553.89 g/mol, XLogP of 5.86, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-[(1R,2S)-2-phenylcyclopropyl]urea is sourced from PubChem (CID 70877231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).