tert-butyl N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(2-phenylethynyl)pyrimidin-4-yl]amino]phenyl]carbamate

C27H26FN7O2 — CID 163280685

About tert-butyl N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(2-phenylethynyl)pyrimidin-4-yl]amino]phenyl]carbamate

tert-butyl N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(2-phenylethynyl)pyrimidin-4-yl]amino]phenyl]carbamate (PubChem CID 163280685) has the molecular formula C27H26FN7O2 and a molecular weight of 499.55 g/mol. Its IUPAC name is tert-butyl N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(2-phenylethynyl)pyrimidin-4-yl]amino]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(2-phenylethynyl)pyrimidin-4-yl]amino]phenyl]carbamate
• PubChem CID: 163280685
• Molecular Formula: C27H26FN7O2
• Molecular Weight: 499.55 g/mol
• Exact Mass: 499.21
• IUPAC Name: tert-butyl N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(2-phenylethynyl)pyrimidin-4-yl]amino]phenyl]carbamate
• SMILES: Cn1cc(Nc2ncc(C#Cc3ccccc3)c(Nc3cc(NC(=O)OC(C)(C)C)ccc3F)n2)cn1
• InChI: InChI=1S/C27H26FN7O2/c1-27(2,3)37-26(36)32-20-12-13-22(28)23(14-20)33-24-19(11-10-18-8-6-5-7-9-18)15-29-25(34-24)31-21-16-30-35(4)17-21/h5-9,12-17H,1-4H3,(H,32,36)(H2,29,31,33,34)
• InChIKey: ZVRANSAAULIXMG-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 105.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.55
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(2-phenylethynyl)pyrimidin-4-yl]amino]phenyl]carbamate?

The IUPAC name of tert-butyl N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(2-phenylethynyl)pyrimidin-4-yl]amino]phenyl]carbamate (CID 163280685) is tert-butyl N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(2-phenylethynyl)pyrimidin-4-yl]amino]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(2-phenylethynyl)pyrimidin-4-yl]amino]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(2-phenylethynyl)pyrimidin-4-yl]amino]phenyl]carbamate is Cn1cc(Nc2ncc(C#Cc3ccccc3)c(Nc3cc(NC(=O)OC(C)(C)C)ccc3F)n2)cn1.

What is the InChIKey of tert-butyl N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(2-phenylethynyl)pyrimidin-4-yl]amino]phenyl]carbamate?

The InChIKey is ZVRANSAAULIXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN7O2/c1-27(2,3)37-26(36)32-20-12-13-22(28)23(14-20)33-24-19(11-10-18-8-6-5-7-9-18)15-29-25(34-24)31-21-16-30-35(4)17-21/h5-9,12-17H,1-4H3,(H,32,36)(H2,29,31,33,34).

What are the key properties of tert-butyl N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(2-phenylethynyl)pyrimidin-4-yl]amino]phenyl]carbamate?

tert-butyl N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(2-phenylethynyl)pyrimidin-4-yl]amino]phenyl]carbamate has a molecular weight of 499.55 g/mol, XLogP of 5.58, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(2-phenylethynyl)pyrimidin-4-yl]amino]phenyl]carbamate is sourced from PubChem (CID 163280685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).