methyl N-[1-[[4-[4-[5-amino-6-(fluoromethoxy)pyrazin-2-yl]-2-tert-butyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate

C21H28FN9O3 — CID 66591463

About methyl N-[1-[[4-[4-[5-amino-6-(fluoromethoxy)pyrazin-2-yl]-2-tert-butyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate

methyl N-[1-[[4-[4-[5-amino-6-(fluoromethoxy)pyrazin-2-yl]-2-tert-butyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate (PubChem CID 66591463) has the molecular formula C21H28FN9O3 and a molecular weight of 473.51 g/mol. Its IUPAC name is methyl N-[1-[[4-[4-[5-amino-6-(fluoromethoxy)pyrazin-2-yl]-2-tert-butyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[[4-[4-[5-amino-6-(fluoromethoxy)pyrazin-2-yl]-2-tert-butyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
• PubChem CID: 66591463
• Molecular Formula: C21H28FN9O3
• Molecular Weight: 473.51 g/mol
• Exact Mass: 473.23
• IUPAC Name: methyl N-[1-[[4-[4-[5-amino-6-(fluoromethoxy)pyrazin-2-yl]-2-tert-butyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
• SMILES: COC(=O)NC(C)CNc1nccc(-c2[nH]c(C(C)(C)C)nc2-c2cnc(N)c(OCF)n2)n1
• InChI: InChI=1S/C21H28FN9O3/c1-11(27-20(32)33-5)8-26-19-24-7-6-12(29-19)14-15(31-18(30-14)21(2,3)4)13-9-25-16(23)17(28-13)34-10-22/h6-7,9,11H,8,10H2,1-5H3,(H2,23,25)(H,27,32)(H,30,31)(H,24,26,29)
• InChIKey: HKLIQHYYJITXON-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 165.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.51
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[[4-[4-[5-amino-6-(fluoromethoxy)pyrazin-2-yl]-2-tert-butyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[[4-[4-[5-amino-6-(fluoromethoxy)pyrazin-2-yl]-2-tert-butyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate (CID 66591463) is methyl N-[1-[[4-[4-[5-amino-6-(fluoromethoxy)pyrazin-2-yl]-2-tert-butyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[[4-[4-[5-amino-6-(fluoromethoxy)pyrazin-2-yl]-2-tert-butyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[[4-[4-[5-amino-6-(fluoromethoxy)pyrazin-2-yl]-2-tert-butyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate is COC(=O)NC(C)CNc1nccc(-c2[nH]c(C(C)(C)C)nc2-c2cnc(N)c(OCF)n2)n1.

What is the InChIKey of methyl N-[1-[[4-[4-[5-amino-6-(fluoromethoxy)pyrazin-2-yl]-2-tert-butyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?

The InChIKey is HKLIQHYYJITXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN9O3/c1-11(27-20(32)33-5)8-26-19-24-7-6-12(29-19)14-15(31-18(30-14)21(2,3)4)13-9-25-16(23)17(28-13)34-10-22/h6-7,9,11H,8,10H2,1-5H3,(H2,23,25)(H,27,32)(H,30,31)(H,24,26,29).

What are the key properties of methyl N-[1-[[4-[4-[5-amino-6-(fluoromethoxy)pyrazin-2-yl]-2-tert-butyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?

methyl N-[1-[[4-[4-[5-amino-6-(fluoromethoxy)pyrazin-2-yl]-2-tert-butyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate has a molecular weight of 473.51 g/mol, XLogP of 2.67, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[[4-[4-[5-amino-6-(fluoromethoxy)pyrazin-2-yl]-2-tert-butyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 66591463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).