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

C22H32F3N9O2 — CID 143221107

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

5-N-(2-ethoxyethyl)-2-[(3R)-3-methylpiperazin-1-yl]-4-N-pyrimidin-4-yl-6-[2-(2,2,2-trifluoroethoxy)propanimidoyl]pyrimidine-4,5-diamine (PubChem CID 143221107) has the molecular formula C22H32F3N9O2 and a molecular weight of 511.55 g/mol. Its IUPAC name is 5-N-(2-ethoxyethyl)-2-[(3R)-3-methylpiperazin-1-yl]-4-N-pyrimidin-4-yl-6-[2-(2,2,2-trifluoroethoxy)propanimidoyl]pyrimidine-4,5-diamine.

Molecular Properties

• Compound Name: 5-N-(2-ethoxyethyl)-2-[(3R)-3-methylpiperazin-1-yl]-4-N-pyrimidin-4-yl-6-[2-(2,2,2-trifluoroethoxy)propanimidoyl]pyrimidine-4,5-diamine
• PubChem CID: 143221107
• Molecular Formula: C22H32F3N9O2
• Molecular Weight: 511.55 g/mol
• Exact Mass: 511.26
• IUPAC Name: 5-N-(2-ethoxyethyl)-2-[(3R)-3-methylpiperazin-1-yl]-4-N-pyrimidin-4-yl-6-[2-(2,2,2-trifluoroethoxy)propanimidoyl]pyrimidine-4,5-diamine
• SMILES: [H]/N=C(/c1nc(N2CCN[C@H](C)C2)nc(Nc2ccncn2)c1NCCOCC)C(C)OCC(F)(F)F
• InChI: InChI=1S/C22H32F3N9O2/c1-4-35-10-8-29-19-18(17(26)15(3)36-12-22(23,24)25)32-21(34-9-7-28-14(2)11-34)33-20(19)31-16-5-6-27-13-30-16/h5-6,13-15,26,28-29H,4,7-12H2,1-3H3,(H,27,30,31,32,33)/b26-17+/t14-,15?/m1/s1
• InChIKey: UYCGRVBJENNDJT-ZOFRIBTNSA-N
• XLogP: 2.59
• TPSA: 133.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.55
LogP ≤ 5	2.59
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 5-N-(2-ethoxyethyl)-2-[(3R)-3-methylpiperazin-1-yl]-4-N-pyrimidin-4-yl-6-[2-(2,2,2-trifluoroethoxy)propanimidoyl]pyrimidine-4,5-diamine?

The IUPAC name of 5-N-(2-ethoxyethyl)-2-[(3R)-3-methylpiperazin-1-yl]-4-N-pyrimidin-4-yl-6-[2-(2,2,2-trifluoroethoxy)propanimidoyl]pyrimidine-4,5-diamine (CID 143221107) is 5-N-(2-ethoxyethyl)-2-[(3R)-3-methylpiperazin-1-yl]-4-N-pyrimidin-4-yl-6-[2-(2,2,2-trifluoroethoxy)propanimidoyl]pyrimidine-4,5-diamine.

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

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

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

The InChIKey is UYCGRVBJENNDJT-ZOFRIBTNSA-N. The full InChI is InChI=1S/C22H32F3N9O2/c1-4-35-10-8-29-19-18(17(26)15(3)36-12-22(23,24)25)32-21(34-9-7-28-14(2)11-34)33-20(19)31-16-5-6-27-13-30-16/h5-6,13-15,26,28-29H,4,7-12H2,1-3H3,(H,27,30,31,32,33)/b26-17+/t14-,15?/m1/s1.

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

5-N-(2-ethoxyethyl)-2-[(3R)-3-methylpiperazin-1-yl]-4-N-pyrimidin-4-yl-6-[2-(2,2,2-trifluoroethoxy)propanimidoyl]pyrimidine-4,5-diamine has a molecular weight of 511.55 g/mol, XLogP of 2.59, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-(2-ethoxyethyl)-2-[(3R)-3-methylpiperazin-1-yl]-4-N-pyrimidin-4-yl-6-[2-(2,2,2-trifluoroethoxy)propanimidoyl]pyrimidine-4,5-diamine is sourced from PubChem (CID 143221107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).