3-(1-buta-1,3-dien-2-ylpiperidin-4-yl)-N-[2-fluoro-4-[[4-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]oxy]phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine

C29H26F2N8OS — CID 170931473

About 3-(1-buta-1,3-dien-2-ylpiperidin-4-yl)-N-[2-fluoro-4-[[4-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]oxy]phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine

3-(1-buta-1,3-dien-2-ylpiperidin-4-yl)-N-[2-fluoro-4-[[4-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]oxy]phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 170931473) has the molecular formula C29H26F2N8OS and a molecular weight of 572.65 g/mol. Its IUPAC name is 3-(1-buta-1,3-dien-2-ylpiperidin-4-yl)-N-[2-fluoro-4-[[4-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]oxy]phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 3-(1-buta-1,3-dien-2-ylpiperidin-4-yl)-N-[2-fluoro-4-[[4-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]oxy]phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 170931473
• Molecular Formula: C29H26F2N8OS
• Molecular Weight: 572.65 g/mol
• Exact Mass: 572.19
• IUPAC Name: 3-(1-buta-1,3-dien-2-ylpiperidin-4-yl)-N-[2-fluoro-4-[[4-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]oxy]phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: C=CC(=C)N1CCC(c2[nH]nc3ncnc(Nc4ccc(Oc5nc(-c6cnc(C)c(F)c6)cs5)cc4F)c23)CC1
• InChI: InChI=1S/C29H26F2N8OS/c1-4-16(2)39-9-7-18(8-10-39)26-25-27(33-15-34-28(25)38-37-26)35-23-6-5-20(12-22(23)31)40-29-36-24(14-41-29)19-11-21(30)17(3)32-13-19/h4-6,11-15,18H,1-2,7-10H2,3H3,(H2,33,34,35,37,38)
• InChIKey: XGQIOKIXYZYVNI-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 104.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.65
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1-buta-1,3-dien-2-ylpiperidin-4-yl)-N-[2-fluoro-4-[[4-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]oxy]phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 3-(1-buta-1,3-dien-2-ylpiperidin-4-yl)-N-[2-fluoro-4-[[4-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]oxy]phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine (CID 170931473) is 3-(1-buta-1,3-dien-2-ylpiperidin-4-yl)-N-[2-fluoro-4-[[4-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]oxy]phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 3-(1-buta-1,3-dien-2-ylpiperidin-4-yl)-N-[2-fluoro-4-[[4-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]oxy]phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 3-(1-buta-1,3-dien-2-ylpiperidin-4-yl)-N-[2-fluoro-4-[[4-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]oxy]phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine is C=CC(=C)N1CCC(c2[nH]nc3ncnc(Nc4ccc(Oc5nc(-c6cnc(C)c(F)c6)cs5)cc4F)c23)CC1.

What is the InChIKey of 3-(1-buta-1,3-dien-2-ylpiperidin-4-yl)-N-[2-fluoro-4-[[4-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]oxy]phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is XGQIOKIXYZYVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N8OS/c1-4-16(2)39-9-7-18(8-10-39)26-25-27(33-15-34-28(25)38-37-26)35-23-6-5-20(12-22(23)31)40-29-36-24(14-41-29)19-11-21(30)17(3)32-13-19/h4-6,11-15,18H,1-2,7-10H2,3H3,(H2,33,34,35,37,38).

What are the key properties of 3-(1-buta-1,3-dien-2-ylpiperidin-4-yl)-N-[2-fluoro-4-[[4-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]oxy]phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine?

3-(1-buta-1,3-dien-2-ylpiperidin-4-yl)-N-[2-fluoro-4-[[4-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]oxy]phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 572.65 g/mol, XLogP of 6.87, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-buta-1,3-dien-2-ylpiperidin-4-yl)-N-[2-fluoro-4-[[4-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]oxy]phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 170931473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).