2-N-[(4aR)-3-(2,2,2-trifluoroethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine

C25H27ClF3N6O2P — CID 155140071

About 2-N-[(4aR)-3-(2,2,2-trifluoroethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine

2-N-[(4aR)-3-(2,2,2-trifluoroethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine (PubChem CID 155140071) has the molecular formula C25H27ClF3N6O2P and a molecular weight of 566.95 g/mol. Its IUPAC name is 2-N-[(4aR)-3-(2,2,2-trifluoroethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[(4aR)-3-(2,2,2-trifluoroethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
• PubChem CID: 155140071
• Molecular Formula: C25H27ClF3N6O2P
• Molecular Weight: 566.95 g/mol
• Exact Mass: 566.16
• IUPAC Name: 2-N-[(4aR)-3-(2,2,2-trifluoroethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
• SMILES: CP(C)(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)OC[C@H]2CN(CC(F)(F)F)CCN32)ncc1Cl
• InChI: InChI=1S/C25H27ClF3N6O2P/c1-38(2,36)22-6-4-3-5-19(22)32-23-18(26)12-30-24(33-23)31-16-7-8-20-21(11-16)37-14-17-13-34(9-10-35(17)20)15-25(27,28)29/h3-8,11-12,17H,9-10,13-15H2,1-2H3,(H2,30,31,32,33)/t17-/m1/s1
• InChIKey: DWOFNRRKPRGVGY-QGZVFWFLSA-N
• XLogP: 5.31
• TPSA: 82.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.95
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-[(4aR)-3-(2,2,2-trifluoroethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?

The IUPAC name of 2-N-[(4aR)-3-(2,2,2-trifluoroethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine (CID 155140071) is 2-N-[(4aR)-3-(2,2,2-trifluoroethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-[(4aR)-3-(2,2,2-trifluoroethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-[(4aR)-3-(2,2,2-trifluoroethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine is CP(C)(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)OC[C@H]2CN(CC(F)(F)F)CCN32)ncc1Cl.

What is the InChIKey of 2-N-[(4aR)-3-(2,2,2-trifluoroethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?

The InChIKey is DWOFNRRKPRGVGY-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H27ClF3N6O2P/c1-38(2,36)22-6-4-3-5-19(22)32-23-18(26)12-30-24(33-23)31-16-7-8-20-21(11-16)37-14-17-13-34(9-10-35(17)20)15-25(27,28)29/h3-8,11-12,17H,9-10,13-15H2,1-2H3,(H2,30,31,32,33)/t17-/m1/s1.

What are the key properties of 2-N-[(4aR)-3-(2,2,2-trifluoroethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?

2-N-[(4aR)-3-(2,2,2-trifluoroethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine has a molecular weight of 566.95 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[(4aR)-3-(2,2,2-trifluoroethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 155140071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).