2-[4-[4-[[7-(6-amino-2-pyridinyl)-6-cyclopropyl-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanol

C26H29FN8O — CID 155161206

About 2-[4-[4-[[7-(6-amino-2-pyridinyl)-6-cyclopropyl-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanol

2-[4-[4-[[7-(6-amino-2-pyridinyl)-6-cyclopropyl-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanol (PubChem CID 155161206) has the molecular formula C26H29FN8O and a molecular weight of 488.57 g/mol. Its IUPAC name is 2-[4-[4-[[7-(6-amino-2-pyridinyl)-6-cyclopropyl-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanol.

Molecular Properties

• Compound Name: 2-[4-[4-[[7-(6-amino-2-pyridinyl)-6-cyclopropyl-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanol
• PubChem CID: 155161206
• Molecular Formula: C26H29FN8O
• Molecular Weight: 488.57 g/mol
• Exact Mass: 488.24
• IUPAC Name: 2-[4-[4-[[7-(6-amino-2-pyridinyl)-6-cyclopropyl-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanol
• SMILES: Nc1cccc(-n2c(C3CC3)c(F)c3cnc(Nc4ccc(N5CCN(CCO)CC5)cc4)nc32)n1
• InChI: InChI=1S/C26H29FN8O/c27-23-20-16-29-26(30-18-6-8-19(9-7-18)34-12-10-33(11-13-34)14-15-36)32-25(20)35(24(23)17-4-5-17)22-3-1-2-21(28)31-22/h1-3,6-9,16-17,36H,4-5,10-15H2,(H2,28,31)(H,29,30,32)
• InChIKey: PDVCQFZSGZYEDS-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 108.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.57
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[7-(6-amino-2-pyridinyl)-6-cyclopropyl-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanol?

The IUPAC name of 2-[4-[4-[[7-(6-amino-2-pyridinyl)-6-cyclopropyl-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanol (CID 155161206) is 2-[4-[4-[[7-(6-amino-2-pyridinyl)-6-cyclopropyl-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanol.

What is the SMILES notation for 2-[4-[4-[[7-(6-amino-2-pyridinyl)-6-cyclopropyl-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanol?

The canonical SMILES for 2-[4-[4-[[7-(6-amino-2-pyridinyl)-6-cyclopropyl-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanol is Nc1cccc(-n2c(C3CC3)c(F)c3cnc(Nc4ccc(N5CCN(CCO)CC5)cc4)nc32)n1.

What is the InChIKey of 2-[4-[4-[[7-(6-amino-2-pyridinyl)-6-cyclopropyl-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanol?

The InChIKey is PDVCQFZSGZYEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN8O/c27-23-20-16-29-26(30-18-6-8-19(9-7-18)34-12-10-33(11-13-34)14-15-36)32-25(20)35(24(23)17-4-5-17)22-3-1-2-21(28)31-22/h1-3,6-9,16-17,36H,4-5,10-15H2,(H2,28,31)(H,29,30,32).

What are the key properties of 2-[4-[4-[[7-(6-amino-2-pyridinyl)-6-cyclopropyl-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanol?

2-[4-[4-[[7-(6-amino-2-pyridinyl)-6-cyclopropyl-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanol has a molecular weight of 488.57 g/mol, XLogP of 3.27, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[[7-(6-amino-2-pyridinyl)-6-cyclopropyl-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 155161206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).