[1-[[3-bromo-7-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol;ethane

C21H30BrN5O — CID 142869880

About [1-[[3-bromo-7-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol;ethane

[1-[[3-bromo-7-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol;ethane (PubChem CID 142869880) has the molecular formula C21H30BrN5O and a molecular weight of 448.41 g/mol. Its IUPAC name is [1-[[3-bromo-7-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol;ethane.

Molecular Properties

• Compound Name: [1-[[3-bromo-7-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol;ethane
• PubChem CID: 142869880
• Molecular Formula: C21H30BrN5O
• Molecular Weight: 448.41 g/mol
• Exact Mass: 447.16
• IUPAC Name: [1-[[3-bromo-7-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol;ethane
• SMILES: C=C/C=C\C(=C/C)Nc1cc(NC2(CO)CCCC2)nc2c(Br)cnn12.CC
• InChI: InChI=1S/C19H24BrN5O.C2H6/c1-3-5-8-14(4-2)22-17-11-16(23-18-15(20)12-21-25(17)18)24-19(13-26)9-6-7-10-19;1-2/h3-5,8,11-12,22,26H,1,6-7,9-10,13H2,2H3,(H,23,24);1-2H3/b8-5-,14-4+
• InChIKey: TZWFQWJPEQUDCN-QLORXRQHSA-N
• XLogP: 5.29
• TPSA: 74.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.41
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[[3-bromo-7-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol;ethane?

The IUPAC name of [1-[[3-bromo-7-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol;ethane (CID 142869880) is [1-[[3-bromo-7-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol;ethane.

What is the SMILES notation for [1-[[3-bromo-7-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol;ethane?

The canonical SMILES for [1-[[3-bromo-7-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol;ethane is C=C/C=C\C(=C/C)Nc1cc(NC2(CO)CCCC2)nc2c(Br)cnn12.CC.

What is the InChIKey of [1-[[3-bromo-7-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol;ethane?

The InChIKey is TZWFQWJPEQUDCN-QLORXRQHSA-N. The full InChI is InChI=1S/C19H24BrN5O.C2H6/c1-3-5-8-14(4-2)22-17-11-16(23-18-15(20)12-21-25(17)18)24-19(13-26)9-6-7-10-19;1-2/h3-5,8,11-12,22,26H,1,6-7,9-10,13H2,2H3,(H,23,24);1-2H3/b8-5-,14-4+;.

What are the key properties of [1-[[3-bromo-7-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol;ethane?

[1-[[3-bromo-7-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol;ethane has a molecular weight of 448.41 g/mol, XLogP of 5.29, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[3-bromo-7-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol;ethane is sourced from PubChem (CID 142869880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).