2-[(3R)-3-methylpiperazin-1-yl]-4-N-pyrimidin-4-yl-6-[2-(2,2,2-trifluoroethoxy)propanimidoyl]-5-N-[2-(trifluoromethoxy)ethyl]pyrimidine-4,5-diamine

C21H27F6N9O2 — CID 143220942

About 2-[(3R)-3-methylpiperazin-1-yl]-4-N-pyrimidin-4-yl-6-[2-(2,2,2-trifluoroethoxy)propanimidoyl]-5-N-[2-(trifluoromethoxy)ethyl]pyrimidine-4,5-diamine

2-[(3R)-3-methylpiperazin-1-yl]-4-N-pyrimidin-4-yl-6-[2-(2,2,2-trifluoroethoxy)propanimidoyl]-5-N-[2-(trifluoromethoxy)ethyl]pyrimidine-4,5-diamine (PubChem CID 143220942) has the molecular formula C21H27F6N9O2 and a molecular weight of 551.50 g/mol. Its IUPAC name is 2-[(3R)-3-methylpiperazin-1-yl]-4-N-pyrimidin-4-yl-6-[2-(2,2,2-trifluoroethoxy)propanimidoyl]-5-N-[2-(trifluoromethoxy)ethyl]pyrimidine-4,5-diamine.

Molecular Properties

• Compound Name: 2-[(3R)-3-methylpiperazin-1-yl]-4-N-pyrimidin-4-yl-6-[2-(2,2,2-trifluoroethoxy)propanimidoyl]-5-N-[2-(trifluoromethoxy)ethyl]pyrimidine-4,5-diamine
• PubChem CID: 143220942
• Molecular Formula: C21H27F6N9O2
• Molecular Weight: 551.50 g/mol
• Exact Mass: 551.22
• IUPAC Name: 2-[(3R)-3-methylpiperazin-1-yl]-4-N-pyrimidin-4-yl-6-[2-(2,2,2-trifluoroethoxy)propanimidoyl]-5-N-[2-(trifluoromethoxy)ethyl]pyrimidine-4,5-diamine
• SMILES: [H]/N=C(/c1nc(N2CCN[C@H](C)C2)nc(Nc2ccncn2)c1NCCOC(F)(F)F)C(C)OCC(F)(F)F
• InChI: InChI=1S/C21H27F6N9O2/c1-12-9-36(7-5-30-12)19-34-16(15(28)13(2)37-10-20(22,23)24)17(31-6-8-38-21(25,26)27)18(35-19)33-14-3-4-29-11-32-14/h3-4,11-13,28,30-31H,5-10H2,1-2H3,(H,29,32,33,34,35)/b28-15+/t12-,13?/m1/s1
• InChIKey: NATFUFQOWDEWLX-AWLWAZIHSA-N
• XLogP: 3.09
• TPSA: 133.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.50
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-methylpiperazin-1-yl]-4-N-pyrimidin-4-yl-6-[2-(2,2,2-trifluoroethoxy)propanimidoyl]-5-N-[2-(trifluoromethoxy)ethyl]pyrimidine-4,5-diamine?

The IUPAC name of 2-[(3R)-3-methylpiperazin-1-yl]-4-N-pyrimidin-4-yl-6-[2-(2,2,2-trifluoroethoxy)propanimidoyl]-5-N-[2-(trifluoromethoxy)ethyl]pyrimidine-4,5-diamine (CID 143220942) is 2-[(3R)-3-methylpiperazin-1-yl]-4-N-pyrimidin-4-yl-6-[2-(2,2,2-trifluoroethoxy)propanimidoyl]-5-N-[2-(trifluoromethoxy)ethyl]pyrimidine-4,5-diamine.

What is the SMILES notation for 2-[(3R)-3-methylpiperazin-1-yl]-4-N-pyrimidin-4-yl-6-[2-(2,2,2-trifluoroethoxy)propanimidoyl]-5-N-[2-(trifluoromethoxy)ethyl]pyrimidine-4,5-diamine?

The canonical SMILES for 2-[(3R)-3-methylpiperazin-1-yl]-4-N-pyrimidin-4-yl-6-[2-(2,2,2-trifluoroethoxy)propanimidoyl]-5-N-[2-(trifluoromethoxy)ethyl]pyrimidine-4,5-diamine is [H]/N=C(/c1nc(N2CCN[C@H](C)C2)nc(Nc2ccncn2)c1NCCOC(F)(F)F)C(C)OCC(F)(F)F.

What is the InChIKey of 2-[(3R)-3-methylpiperazin-1-yl]-4-N-pyrimidin-4-yl-6-[2-(2,2,2-trifluoroethoxy)propanimidoyl]-5-N-[2-(trifluoromethoxy)ethyl]pyrimidine-4,5-diamine?

The InChIKey is NATFUFQOWDEWLX-AWLWAZIHSA-N. The full InChI is InChI=1S/C21H27F6N9O2/c1-12-9-36(7-5-30-12)19-34-16(15(28)13(2)37-10-20(22,23)24)17(31-6-8-38-21(25,26)27)18(35-19)33-14-3-4-29-11-32-14/h3-4,11-13,28,30-31H,5-10H2,1-2H3,(H,29,32,33,34,35)/b28-15+/t12-,13?/m1/s1.

What are the key properties of 2-[(3R)-3-methylpiperazin-1-yl]-4-N-pyrimidin-4-yl-6-[2-(2,2,2-trifluoroethoxy)propanimidoyl]-5-N-[2-(trifluoromethoxy)ethyl]pyrimidine-4,5-diamine?

2-[(3R)-3-methylpiperazin-1-yl]-4-N-pyrimidin-4-yl-6-[2-(2,2,2-trifluoroethoxy)propanimidoyl]-5-N-[2-(trifluoromethoxy)ethyl]pyrimidine-4,5-diamine has a molecular weight of 551.50 g/mol, XLogP of 3.09, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-3-methylpiperazin-1-yl]-4-N-pyrimidin-4-yl-6-[2-(2,2,2-trifluoroethoxy)propanimidoyl]-5-N-[2-(trifluoromethoxy)ethyl]pyrimidine-4,5-diamine is sourced from PubChem (CID 143220942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).