2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-[(2S)-1-phenylpropan-2-yl]-6-N-pyrazin-2-ylpyrimidine-2,4,6-triamine

C25H26FN7 — CID 175807283

IUPAC2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-[(2S)-1-phenylpropan-2-yl]-6-N-pyrazin-2-ylpyrimidine-2,4,6-triamine
SMILESC[C@H](Nc1nc(Nc2cnccn2)cc(N[C@@H](C)Cc2ccccc2)n1)c1ccc(F)cc1
InChIInChI=1S/C25H26FN7/c1-17(14-19-6-4-3-5-7-19)29-22-15-23(31-24-16-27-12-13-28-24)33-25(32-22)30-18(2)20-8-10-21(26)11-9-20/h3-13,15-18H,14H2,1-2H3,(H3,28,29,30,31,32,33)/t17-,18-/m0/s1
InChIKeyPUELJSKWWPYQNB-ROUUACIJSA-N
MW443.53 g/mol
LogP5.37
Rot. Bonds9

About 2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-[(2S)-1-phenylpropan-2-yl]-6-N-pyrazin-2-ylpyrimidine-2,4,6-triamine

2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-[(2S)-1-phenylpropan-2-yl]-6-N-pyrazin-2-ylpyrimidine-2,4,6-triamine (PubChem CID 175807283) has the molecular formula C25H26FN7 and a molecular weight of 443.53 g/mol. Its IUPAC name is 2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-[(2S)-1-phenylpropan-2-yl]-6-N-pyrazin-2-ylpyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-[(2S)-1-phenylpropan-2-yl]-6-N-pyrazin-2-ylpyrimidine-2,4,6-triamine
PubChem CID175807283
Molecular FormulaC25H26FN7
Molecular Weight443.53 g/mol
Exact Mass443.22
IUPAC Name2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-[(2S)-1-phenylpropan-2-yl]-6-N-pyrazin-2-ylpyrimidine-2,4,6-triamine
SMILESC[C@H](Nc1nc(Nc2cnccn2)cc(N[C@@H](C)Cc2ccccc2)n1)c1ccc(F)cc1
InChIInChI=1S/C25H26FN7/c1-17(14-19-6-4-3-5-7-19)29-22-15-23(31-24-16-27-12-13-28-24)33-25(32-22)30-18(2)20-8-10-21(26)11-9-20/h3-13,15-18H,14H2,1-2H3,(H3,28,29,30,31,32,33)/t17-,18-/m0/s1
InChIKeyPUELJSKWWPYQNB-ROUUACIJSA-N
XLogP5.37
TPSA87.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.53
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-[(2S)-1-phenylpropan-2-yl]-6-N-pyrazin-2-ylpyrimidine-2,4,6-triamine?
The IUPAC name of 2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-[(2S)-1-phenylpropan-2-yl]-6-N-pyrazin-2-ylpyrimidine-2,4,6-triamine (CID 175807283) is 2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-[(2S)-1-phenylpropan-2-yl]-6-N-pyrazin-2-ylpyrimidine-2,4,6-triamine.
What is the SMILES notation for 2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-[(2S)-1-phenylpropan-2-yl]-6-N-pyrazin-2-ylpyrimidine-2,4,6-triamine?
The canonical SMILES for 2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-[(2S)-1-phenylpropan-2-yl]-6-N-pyrazin-2-ylpyrimidine-2,4,6-triamine is C[C@H](Nc1nc(Nc2cnccn2)cc(N[C@@H](C)Cc2ccccc2)n1)c1ccc(F)cc1.
What is the InChIKey of 2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-[(2S)-1-phenylpropan-2-yl]-6-N-pyrazin-2-ylpyrimidine-2,4,6-triamine?
The InChIKey is PUELJSKWWPYQNB-ROUUACIJSA-N. The full InChI is InChI=1S/C25H26FN7/c1-17(14-19-6-4-3-5-7-19)29-22-15-23(31-24-16-27-12-13-28-24)33-25(32-22)30-18(2)20-8-10-21(26)11-9-20/h3-13,15-18H,14H2,1-2H3,(H3,28,29,30,31,32,33)/t17-,18-/m0/s1.
What are the key properties of 2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-[(2S)-1-phenylpropan-2-yl]-6-N-pyrazin-2-ylpyrimidine-2,4,6-triamine?
2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-[(2S)-1-phenylpropan-2-yl]-6-N-pyrazin-2-ylpyrimidine-2,4,6-triamine has a molecular weight of 443.53 g/mol, XLogP of 5.37, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-[(2S)-1-phenylpropan-2-yl]-6-N-pyrazin-2-ylpyrimidine-2,4,6-triamine is sourced from PubChem (CID 175807283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).