(2S)-2-[[2-[(4-fluorophenyl)methylamino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]amino]-2-phenylethanol

C23H22FN7O — CID 70863571

IUPAC(2S)-2-[[2-[(4-fluorophenyl)methylamino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]amino]-2-phenylethanol
SMILESOC[C@@H](Nc1cc(Nc2cnccn2)nc(NCc2ccc(F)cc2)n1)c1ccccc1
InChIInChI=1S/C23H22FN7O/c24-18-8-6-16(7-9-18)13-27-23-30-20(28-19(15-32)17-4-2-1-3-5-17)12-21(31-23)29-22-14-25-10-11-26-22/h1-12,14,19,32H,13,15H2,(H3,26,27,28,29,30,31)/t19-/m1/s1
InChIKeyRRGXIUIQUBQJJU-LJQANCHMSA-N
MW431.48 g/mol
LogP3.91
Rot. Bonds9

About (2S)-2-[[2-[(4-fluorophenyl)methylamino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]amino]-2-phenylethanol

(2S)-2-[[2-[(4-fluorophenyl)methylamino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]amino]-2-phenylethanol (PubChem CID 70863571) has the molecular formula C23H22FN7O and a molecular weight of 431.48 g/mol. Its IUPAC name is (2S)-2-[[2-[(4-fluorophenyl)methylamino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]amino]-2-phenylethanol.

Molecular Properties

Compound Name(2S)-2-[[2-[(4-fluorophenyl)methylamino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]amino]-2-phenylethanol
PubChem CID70863571
Molecular FormulaC23H22FN7O
Molecular Weight431.48 g/mol
Exact Mass431.19
IUPAC Name(2S)-2-[[2-[(4-fluorophenyl)methylamino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]amino]-2-phenylethanol
SMILESOC[C@@H](Nc1cc(Nc2cnccn2)nc(NCc2ccc(F)cc2)n1)c1ccccc1
InChIInChI=1S/C23H22FN7O/c24-18-8-6-16(7-9-18)13-27-23-30-20(28-19(15-32)17-4-2-1-3-5-17)12-21(31-23)29-22-14-25-10-11-26-22/h1-12,14,19,32H,13,15H2,(H3,26,27,28,29,30,31)/t19-/m1/s1
InChIKeyRRGXIUIQUBQJJU-LJQANCHMSA-N
XLogP3.91
TPSA107.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 53.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[2-[(4-fluorophenyl)methylamino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]amino]-2-phenylethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(4-fluorophenyl)methylamino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]amino]-2-phenylethanol?
The IUPAC name of (2S)-2-[[2-[(4-fluorophenyl)methylamino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]amino]-2-phenylethanol (CID 70863571) is (2S)-2-[[2-[(4-fluorophenyl)methylamino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]amino]-2-phenylethanol.
What is the SMILES notation for (2S)-2-[[2-[(4-fluorophenyl)methylamino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]amino]-2-phenylethanol?
The canonical SMILES for (2S)-2-[[2-[(4-fluorophenyl)methylamino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]amino]-2-phenylethanol is OC[C@@H](Nc1cc(Nc2cnccn2)nc(NCc2ccc(F)cc2)n1)c1ccccc1.
What is the InChIKey of (2S)-2-[[2-[(4-fluorophenyl)methylamino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]amino]-2-phenylethanol?
The InChIKey is RRGXIUIQUBQJJU-LJQANCHMSA-N. The full InChI is InChI=1S/C23H22FN7O/c24-18-8-6-16(7-9-18)13-27-23-30-20(28-19(15-32)17-4-2-1-3-5-17)12-21(31-23)29-22-14-25-10-11-26-22/h1-12,14,19,32H,13,15H2,(H3,26,27,28,29,30,31)/t19-/m1/s1.
What are the key properties of (2S)-2-[[2-[(4-fluorophenyl)methylamino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]amino]-2-phenylethanol?
(2S)-2-[[2-[(4-fluorophenyl)methylamino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]amino]-2-phenylethanol has a molecular weight of 431.48 g/mol, XLogP of 3.91, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(4-fluorophenyl)methylamino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]amino]-2-phenylethanol is sourced from PubChem (CID 70863571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).