[1-[[3-bromo-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol;[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl] formate

C19H25BrN6O3 — CID 142871596

About [1-[[3-bromo-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol;[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl] formate

[1-[[3-bromo-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol;[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl] formate (PubChem CID 142871596) has the molecular formula C19H25BrN6O3 and a molecular weight of 465.35 g/mol. Its IUPAC name is [1-[[3-bromo-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol;[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl] formate.

Molecular Properties

• Compound Name: [1-[[3-bromo-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol;[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl] formate
• PubChem CID: 142871596
• Molecular Formula: C19H25BrN6O3
• Molecular Weight: 465.35 g/mol
• Exact Mass: 464.12
• IUPAC Name: [1-[[3-bromo-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol;[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl] formate
• SMILES: C=C/C(=C\N=C)OC=O.CNc1cc(NC2(CO)CCCC2)nc2c(Br)cnn12
• InChI: InChI=1S/C13H18BrN5O.C6H7NO2/c1-15-11-6-10(17-12-9(14)7-16-19(11)12)18-13(8-20)4-2-3-5-13;1-3-6(4-7-2)9-5-8/h6-7,15,20H,2-5,8H2,1H3,(H,17,18);3-5H,1-2H2/b;6-4+
• InChIKey: NFYIJWRGMGOWMS-DVXCEAISSA-N
• XLogP: 3.14
• TPSA: 113.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.35
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[[3-bromo-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol;[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl] formate?

The IUPAC name of [1-[[3-bromo-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol;[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl] formate (CID 142871596) is [1-[[3-bromo-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol;[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl] formate.

What is the SMILES notation for [1-[[3-bromo-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol;[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl] formate?

The canonical SMILES for [1-[[3-bromo-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol;[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl] formate is C=C/C(=C\N=C)OC=O.CNc1cc(NC2(CO)CCCC2)nc2c(Br)cnn12.

What is the InChIKey of [1-[[3-bromo-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol;[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl] formate?

The InChIKey is NFYIJWRGMGOWMS-DVXCEAISSA-N. The full InChI is InChI=1S/C13H18BrN5O.C6H7NO2/c1-15-11-6-10(17-12-9(14)7-16-19(11)12)18-13(8-20)4-2-3-5-13;1-3-6(4-7-2)9-5-8/h6-7,15,20H,2-5,8H2,1H3,(H,17,18);3-5H,1-2H2/b;6-4+.

What are the key properties of [1-[[3-bromo-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol;[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl] formate?

[1-[[3-bromo-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol;[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl] formate has a molecular weight of 465.35 g/mol, XLogP of 3.14, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[3-bromo-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol;[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl] formate is sourced from PubChem (CID 142871596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).