Tert-butyl N-[[1-[2-fluoro-6-methoxy-3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenyl]triazol-4-yl]methyl]-N-methylcarbamate

C₂₂H₂₉FN₈O₃ — CID 154632214

About Tert-butyl N-[[1-[2-fluoro-6-methoxy-3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenyl]triazol-4-yl]methyl]-N-methylcarbamate

Tert-butyl N-[[1-[2-fluoro-6-methoxy-3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenyl]triazol-4-yl]methyl]-N-methylcarbamate (PubChem CID 154632214) has the molecular formula C₂₂H₂₉FN₈O₃ and a molecular weight of 472.53 g/mol. Its IUPAC name is tert-butyl N-[[1-[2-fluoro-6-methoxy-3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenyl]triazol-4-yl]methyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: Tert-butyl N-[[1-[2-fluoro-6-methoxy-3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenyl]triazol-4-yl]methyl]-N-methylcarbamate
• PubChem CID: 154632214
• Molecular Formula: C₂₂H₂₉FN₈O₃
• Molecular Weight: 472.53 g/mol
• Exact Mass: 472.23
• IUPAC Name: tert-butyl N-[[1-[2-fluoro-6-methoxy-3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenyl]triazol-4-yl]methyl]-N-methylcarbamate
• SMILES: CNc1cc(C)nc(Nc2ccc(OC)c(-n3cc(CN(C)C(=O)OC(C)(C)C)nn3)c2F)n1
• InChI: InChI=1S/C22H29FN8O3/c1-13-10-17(24-5)27-20(25-13)26-15-8-9-16(33-7)19(18(15)23)31-12-14(28-29-31)11-30(6)21(32)34-22(2,3)4/h8-10,12H,11H2,1-7H3,(H2,24,25,26,27)
• InChIKey: SWEPBCXKVYMXFJ-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 119.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.53
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[[1-[2-fluoro-6-methoxy-3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenyl]triazol-4-yl]methyl]-N-methylcarbamate?

The IUPAC name of Tert-butyl N-[[1-[2-fluoro-6-methoxy-3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenyl]triazol-4-yl]methyl]-N-methylcarbamate (CID 154632214) is tert-butyl N-[[1-[2-fluoro-6-methoxy-3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenyl]triazol-4-yl]methyl]-N-methylcarbamate.

What is the SMILES notation for Tert-butyl N-[[1-[2-fluoro-6-methoxy-3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenyl]triazol-4-yl]methyl]-N-methylcarbamate?

The canonical SMILES for Tert-butyl N-[[1-[2-fluoro-6-methoxy-3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenyl]triazol-4-yl]methyl]-N-methylcarbamate is CNc1cc(C)nc(Nc2ccc(OC)c(-n3cc(CN(C)C(=O)OC(C)(C)C)nn3)c2F)n1.

What is the InChIKey of Tert-butyl N-[[1-[2-fluoro-6-methoxy-3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenyl]triazol-4-yl]methyl]-N-methylcarbamate?

The InChIKey is SWEPBCXKVYMXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN8O3/c1-13-10-17(24-5)27-20(25-13)26-15-8-9-16(33-7)19(18(15)23)31-12-14(28-29-31)11-30(6)21(32)34-22(2,3)4/h8-10,12H,11H2,1-7H3,(H2,24,25,26,27).

What are the key properties of Tert-butyl N-[[1-[2-fluoro-6-methoxy-3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenyl]triazol-4-yl]methyl]-N-methylcarbamate?

Tert-butyl N-[[1-[2-fluoro-6-methoxy-3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenyl]triazol-4-yl]methyl]-N-methylcarbamate has a molecular weight of 472.53 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-[[1-[2-fluoro-6-methoxy-3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenyl]triazol-4-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 154632214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154632214 — identifiers, structure, computed properties (public domain)

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