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

C24H36F3N11O — CID 143119035

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

2-[(3R)-3-methylpiperazin-1-yl]-6-[2-(4-methylpiperazin-1-yl)ethanimidoyl]-4-N-pyrimidin-4-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine (PubChem CID 143119035) has the molecular formula C24H36F3N11O and a molecular weight of 551.62 g/mol. Its IUPAC name is 2-[(3R)-3-methylpiperazin-1-yl]-6-[2-(4-methylpiperazin-1-yl)ethanimidoyl]-4-N-pyrimidin-4-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine.

Molecular Properties

• Compound Name: 2-[(3R)-3-methylpiperazin-1-yl]-6-[2-(4-methylpiperazin-1-yl)ethanimidoyl]-4-N-pyrimidin-4-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine
• PubChem CID: 143119035
• Molecular Formula: C24H36F3N11O
• Molecular Weight: 551.62 g/mol
• Exact Mass: 551.31
• IUPAC Name: 2-[(3R)-3-methylpiperazin-1-yl]-6-[2-(4-methylpiperazin-1-yl)ethanimidoyl]-4-N-pyrimidin-4-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine
• SMILES: [H]/N=C(\CN1CCN(C)CC1)c1nc(N2CCN[C@H](C)C2)nc(Nc2ccncn2)c1NCCOCC(F)(F)F
• InChI: InChI=1S/C24H36F3N11O/c1-17-13-38(7-5-30-17)23-34-20(18(28)14-37-10-8-36(2)9-11-37)21(31-6-12-39-15-24(25,26)27)22(35-23)33-19-3-4-29-16-32-19/h3-4,16-17,28,30-31H,5-15H2,1-2H3,(H,29,32,33,34,35)/b28-18+/t17-/m1/s1
• InChIKey: IIPUWJUNPFBZOD-NVNHUPTCSA-N
• XLogP: 1.41
• TPSA: 130.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.62
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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]-6-[2-(4-methylpiperazin-1-yl)ethanimidoyl]-4-N-pyrimidin-4-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine?

The IUPAC name of 2-[(3R)-3-methylpiperazin-1-yl]-6-[2-(4-methylpiperazin-1-yl)ethanimidoyl]-4-N-pyrimidin-4-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine (CID 143119035) is 2-[(3R)-3-methylpiperazin-1-yl]-6-[2-(4-methylpiperazin-1-yl)ethanimidoyl]-4-N-pyrimidin-4-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine.

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

The canonical SMILES for 2-[(3R)-3-methylpiperazin-1-yl]-6-[2-(4-methylpiperazin-1-yl)ethanimidoyl]-4-N-pyrimidin-4-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine is [H]/N=C(\CN1CCN(C)CC1)c1nc(N2CCN[C@H](C)C2)nc(Nc2ccncn2)c1NCCOCC(F)(F)F.

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

The InChIKey is IIPUWJUNPFBZOD-NVNHUPTCSA-N. The full InChI is InChI=1S/C24H36F3N11O/c1-17-13-38(7-5-30-17)23-34-20(18(28)14-37-10-8-36(2)9-11-37)21(31-6-12-39-15-24(25,26)27)22(35-23)33-19-3-4-29-16-32-19/h3-4,16-17,28,30-31H,5-15H2,1-2H3,(H,29,32,33,34,35)/b28-18+/t17-/m1/s1.

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

2-[(3R)-3-methylpiperazin-1-yl]-6-[2-(4-methylpiperazin-1-yl)ethanimidoyl]-4-N-pyrimidin-4-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine has a molecular weight of 551.62 g/mol, XLogP of 1.41, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-3-methylpiperazin-1-yl]-6-[2-(4-methylpiperazin-1-yl)ethanimidoyl]-4-N-pyrimidin-4-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine is sourced from PubChem (CID 143119035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).