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

C21H26F3N9O3 — CID 66591212

About methyl N-[1-[[4-[4-[5-amino-6-(trifluoromethoxy)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-(trifluoromethoxy)pyrazin-2-yl]-2-tert-butyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate (PubChem CID 66591212) has the molecular formula C21H26F3N9O3 and a molecular weight of 509.49 g/mol. Its IUPAC name is methyl N-[1-[[4-[4-[5-amino-6-(trifluoromethoxy)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-(trifluoromethoxy)pyrazin-2-yl]-2-tert-butyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
• PubChem CID: 66591212
• Molecular Formula: C21H26F3N9O3
• Molecular Weight: 509.49 g/mol
• Exact Mass: 509.21
• IUPAC Name: methyl N-[1-[[4-[4-[5-amino-6-(trifluoromethoxy)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(OC(F)(F)F)n2)n1
• InChI: InChI=1S/C21H26F3N9O3/c1-10(29-19(34)35-5)8-28-18-26-7-6-11(31-18)13-14(33-17(32-13)20(2,3)4)12-9-27-15(25)16(30-12)36-21(22,23)24/h6-7,9-10H,8H2,1-5H3,(H2,25,27)(H,29,34)(H,32,33)(H,26,28,31)
• InChIKey: LMKDYLOQPMDAEG-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 165.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.49
LogP ≤ 5	3.26
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-(trifluoromethoxy)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-(trifluoromethoxy)pyrazin-2-yl]-2-tert-butyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate (CID 66591212) is methyl N-[1-[[4-[4-[5-amino-6-(trifluoromethoxy)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-(trifluoromethoxy)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-(trifluoromethoxy)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(OC(F)(F)F)n2)n1.

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

The InChIKey is LMKDYLOQPMDAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N9O3/c1-10(29-19(34)35-5)8-28-18-26-7-6-11(31-18)13-14(33-17(32-13)20(2,3)4)12-9-27-15(25)16(30-12)36-21(22,23)24/h6-7,9-10H,8H2,1-5H3,(H2,25,27)(H,29,34)(H,32,33)(H,26,28,31).

What are the key properties of methyl N-[1-[[4-[4-[5-amino-6-(trifluoromethoxy)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-(trifluoromethoxy)pyrazin-2-yl]-2-tert-butyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate has a molecular weight of 509.49 g/mol, XLogP of 3.26, 7 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-(trifluoromethoxy)pyrazin-2-yl]-2-tert-butyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 66591212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).