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

C22H32F3N9O2 — CID 143221071

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

6-(3-ethoxypropanimidoyl)-2-[(3R)-3-methylpiperazin-1-yl]-4-N-pyrimidin-4-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine (PubChem CID 143221071) has the molecular formula C22H32F3N9O2 and a molecular weight of 511.55 g/mol. Its IUPAC name is 6-(3-ethoxypropanimidoyl)-2-[(3R)-3-methylpiperazin-1-yl]-4-N-pyrimidin-4-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine.

Molecular Properties

• Compound Name: 6-(3-ethoxypropanimidoyl)-2-[(3R)-3-methylpiperazin-1-yl]-4-N-pyrimidin-4-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine
• PubChem CID: 143221071
• Molecular Formula: C22H32F3N9O2
• Molecular Weight: 511.55 g/mol
• Exact Mass: 511.26
• IUPAC Name: 6-(3-ethoxypropanimidoyl)-2-[(3R)-3-methylpiperazin-1-yl]-4-N-pyrimidin-4-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine
• SMILES: [H]/N=C(\CCOCC)c1nc(N2CCN[C@H](C)C2)nc(Nc2ccncn2)c1NCCOCC(F)(F)F
• InChI: InChI=1S/C22H32F3N9O2/c1-3-35-10-5-16(26)18-19(29-8-11-36-13-22(23,24)25)20(31-17-4-6-27-14-30-17)33-21(32-18)34-9-7-28-15(2)12-34/h4,6,14-15,26,28-29H,3,5,7-13H2,1-2H3,(H,27,30,31,32,33)/b26-16+/t15-/m1/s1
• InChIKey: AEOIQZGFBDBLRJ-SXJXFNOXSA-N
• XLogP: 2.59
• TPSA: 133.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• 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 6-(3-ethoxypropanimidoyl)-2-[(3R)-3-methylpiperazin-1-yl]-4-N-pyrimidin-4-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine?

The IUPAC name of 6-(3-ethoxypropanimidoyl)-2-[(3R)-3-methylpiperazin-1-yl]-4-N-pyrimidin-4-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine (CID 143221071) is 6-(3-ethoxypropanimidoyl)-2-[(3R)-3-methylpiperazin-1-yl]-4-N-pyrimidin-4-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine.

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

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

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

The InChIKey is AEOIQZGFBDBLRJ-SXJXFNOXSA-N. The full InChI is InChI=1S/C22H32F3N9O2/c1-3-35-10-5-16(26)18-19(29-8-11-36-13-22(23,24)25)20(31-17-4-6-27-14-30-17)33-21(32-18)34-9-7-28-15(2)12-34/h4,6,14-15,26,28-29H,3,5,7-13H2,1-2H3,(H,27,30,31,32,33)/b26-16+/t15-/m1/s1.

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

6-(3-ethoxypropanimidoyl)-2-[(3R)-3-methylpiperazin-1-yl]-4-N-pyrimidin-4-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine has a molecular weight of 511.55 g/mol, XLogP of 2.59, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-ethoxypropanimidoyl)-2-[(3R)-3-methylpiperazin-1-yl]-4-N-pyrimidin-4-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine is sourced from PubChem (CID 143221071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).