N-[3,5-difluoro-4-[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]phenyl]-4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-amine

C30H34F2N8O — CID 146239609

About N-[3,5-difluoro-4-[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]phenyl]-4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-amine

N-[3,5-difluoro-4-[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]phenyl]-4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-amine (PubChem CID 146239609) has the molecular formula C30H34F2N8O and a molecular weight of 560.65 g/mol. Its IUPAC name is N-[3,5-difluoro-4-[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]phenyl]-4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[3,5-difluoro-4-[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]phenyl]-4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-amine
• PubChem CID: 146239609
• Molecular Formula: C30H34F2N8O
• Molecular Weight: 560.65 g/mol
• Exact Mass: 560.28
• IUPAC Name: N-[3,5-difluoro-4-[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]phenyl]-4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-amine
• SMILES: C=C(OC(C)(C)C)N1CCN(c2c(F)cc(Nc3nccc(-c4cn(CC)nc4-c4cccnc4)n3)cc2F)CC1
• InChI: InChI=1S/C30H34F2N8O/c1-6-40-19-23(27(37-40)21-8-7-10-33-18-21)26-9-11-34-29(36-26)35-22-16-24(31)28(25(32)17-22)39-14-12-38(13-15-39)20(2)41-30(3,4)5/h7-11,16-19H,2,6,12-15H2,1,3-5H3,(H,34,35,36)
• InChIKey: SBGZKNQFCABDHM-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 84.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.65
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3,5-difluoro-4-[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]phenyl]-4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-amine?

The IUPAC name of N-[3,5-difluoro-4-[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]phenyl]-4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-amine (CID 146239609) is N-[3,5-difluoro-4-[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]phenyl]-4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-amine.

What is the SMILES notation for N-[3,5-difluoro-4-[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]phenyl]-4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-amine?

The canonical SMILES for N-[3,5-difluoro-4-[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]phenyl]-4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-amine is C=C(OC(C)(C)C)N1CCN(c2c(F)cc(Nc3nccc(-c4cn(CC)nc4-c4cccnc4)n3)cc2F)CC1.

What is the InChIKey of N-[3,5-difluoro-4-[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]phenyl]-4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-amine?

The InChIKey is SBGZKNQFCABDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N8O/c1-6-40-19-23(27(37-40)21-8-7-10-33-18-21)26-9-11-34-29(36-26)35-22-16-24(31)28(25(32)17-22)39-14-12-38(13-15-39)20(2)41-30(3,4)5/h7-11,16-19H,2,6,12-15H2,1,3-5H3,(H,34,35,36).

What are the key properties of N-[3,5-difluoro-4-[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]phenyl]-4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-amine?

N-[3,5-difluoro-4-[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]phenyl]-4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-amine has a molecular weight of 560.65 g/mol, XLogP of 5.85, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3,5-difluoro-4-[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]phenyl]-4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 146239609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).