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

C23H33F3N10OS — CID 143119030

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

2-[(3R)-3-methylpiperazin-1-yl]-4-N-pyrimidin-4-yl-6-(2-thiomorpholin-4-ylethanimidoyl)-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine (PubChem CID 143119030) has the molecular formula C23H33F3N10OS and a molecular weight of 554.65 g/mol. Its IUPAC name is 2-[(3R)-3-methylpiperazin-1-yl]-4-N-pyrimidin-4-yl-6-(2-thiomorpholin-4-ylethanimidoyl)-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine.

Molecular Properties

• Compound Name: 2-[(3R)-3-methylpiperazin-1-yl]-4-N-pyrimidin-4-yl-6-(2-thiomorpholin-4-ylethanimidoyl)-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine
• PubChem CID: 143119030
• Molecular Formula: C23H33F3N10OS
• Molecular Weight: 554.65 g/mol
• Exact Mass: 554.25
• IUPAC Name: 2-[(3R)-3-methylpiperazin-1-yl]-4-N-pyrimidin-4-yl-6-(2-thiomorpholin-4-ylethanimidoyl)-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine
• SMILES: [H]/N=C(\CN1CCSCC1)c1nc(N2CCN[C@H](C)C2)nc(Nc2ccncn2)c1NCCOCC(F)(F)F
• InChI: InChI=1S/C23H33F3N10OS/c1-16-12-36(6-4-29-16)22-33-19(17(27)13-35-7-10-38-11-8-35)20(30-5-9-37-14-23(24,25)26)21(34-22)32-18-2-3-28-15-31-18/h2-3,15-16,27,29-30H,4-14H2,1H3,(H,28,31,32,33,34)/b27-17+/t16-/m1/s1
• InChIKey: OPDBZXFDVDZMJP-ZSNDQIPUSA-N
• XLogP: 2.22
• TPSA: 127.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.65
LogP ≤ 5	2.22
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]-4-N-pyrimidin-4-yl-6-(2-thiomorpholin-4-ylethanimidoyl)-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine?

The IUPAC name of 2-[(3R)-3-methylpiperazin-1-yl]-4-N-pyrimidin-4-yl-6-(2-thiomorpholin-4-ylethanimidoyl)-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine (CID 143119030) is 2-[(3R)-3-methylpiperazin-1-yl]-4-N-pyrimidin-4-yl-6-(2-thiomorpholin-4-ylethanimidoyl)-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine.

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

The canonical SMILES for 2-[(3R)-3-methylpiperazin-1-yl]-4-N-pyrimidin-4-yl-6-(2-thiomorpholin-4-ylethanimidoyl)-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine is [H]/N=C(\CN1CCSCC1)c1nc(N2CCN[C@H](C)C2)nc(Nc2ccncn2)c1NCCOCC(F)(F)F.

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

The InChIKey is OPDBZXFDVDZMJP-ZSNDQIPUSA-N. The full InChI is InChI=1S/C23H33F3N10OS/c1-16-12-36(6-4-29-16)22-33-19(17(27)13-35-7-10-38-11-8-35)20(30-5-9-37-14-23(24,25)26)21(34-22)32-18-2-3-28-15-31-18/h2-3,15-16,27,29-30H,4-14H2,1H3,(H,28,31,32,33,34)/b27-17+/t16-/m1/s1.

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

2-[(3R)-3-methylpiperazin-1-yl]-4-N-pyrimidin-4-yl-6-(2-thiomorpholin-4-ylethanimidoyl)-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine has a molecular weight of 554.65 g/mol, XLogP of 2.22, 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]-4-N-pyrimidin-4-yl-6-(2-thiomorpholin-4-ylethanimidoyl)-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine is sourced from PubChem (CID 143119030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).